化学化工软件应用工程

1、 化学系 环境科学 11B 姜俐 化学化工软件应用工程1. 利用chemoffice绘制十种含N、O、S的有机物并命名。 结构 命名4-氨基邻苯二钾酸2-乙烯基吡喃苯酰胺2- 甲腈菲3-磺酰基苯甲酸英文命名4-aminophthalic acid2-vinyl-2H-pyranbenzamidephenanthrene-2-carbonitrile3-sulfobenzoic acid 结构 命名2-甲苯基丁酮2-氨基-4-甲基苯乙醛5-乙炔基-2-吡喃-3胺2-苯基丙酮4-(1-氨乙基）苯甲醛英文命名2-p-tolylbutanal2-(4-amino-2-methylphenyl)acet

2、aldehyde5-ethynyl-2H-pyran-3-amine2-phenylpropanal4-(1-aminoethyl)benzaldehydeSds2. 选择一题的任意两种物质，模拟出1H-NMR、13C-NMR。3. 利用chem3D画出任何两种物质的球棍模型和比例模型苯酰胺比例模型：球棍模型：2-氨基-4-甲基苯乙醛比例模型：球棍模型：4.利用已学软件对1中的十种物质计算它的性质。 结构 性质Boiling Point: 797.44 KMelting Point: 635.34 KCritical Temp: 874.61 KCritical Pres: 47.56 Bar

3、Critical Vol: 452.5 cm3/molGibbs Energy: -511.74 kJ/molLog P: 0.35MR: 43.73 cm3/molHenrys Law: 13.5Heat of Form: -661.61 kJ/molCLogP: -0.2198CMR: 4.3625Boiling Point: 401.26 KMelting Point: 201.86 KCritical Temp: 632.57 KCritical Pres: 40.06 BarCritical Vol: 334.5 cm3/molGibbs Energy: 94.15 kJ/molLo

4、g P: 1.44MR: 35.67 cm3/molHenrys Law: 0.69Heat of Form: -24.5 kJ/molCLogP: 1.561CMR: 3.3235Boiling Point: 512.84 KMelting Point: 327.76 KCritical Temp: 824.49 KCritical Pres: 48.29 BarCritical Vol: 354.5 cm3/molGibbs Energy: 58 kJ/molLog P: 0.65MR: 34.49 cm3/molHenrys Law: 7.04Heat of Form: -30.07 k

5、J/molCLogP: 0.655CMR: 3.5568Boiling Point: 719.48 KMelting Point: 440.16 KCritical Temp: 898.55 KCritical Pres: 27.94 BarCritical Vol: 637.5 cm3/molGibbs Energy: 515.05 kJ/molLog P: 4.06MR: 65.72 cm3/molHenrys Law: 4.69Heat of Form: 407.68 kJ/molCLogP: 3.923CMR: 6.5423Boiling Point: 801.8 KLog P: 0.

6、75MR: 42.67 cm3/molHenrys Law: 6.14CLogP: -0.902CMR: 4.3668 结构 性质Boiling Point: 531.16 KMelting Point: 279.17 KCritical Temp: 727.19 KCritical Pres: 28.41 BarCritical Vol: 554.5 cm3/molGibbs Energy: 42.56 kJ/molLog P: 2.74MR: 51.44 cm3/molHenrys Law: 3.36Heat of Form: -136.17 kJ/molCLogP: 3.121CMR:

7、5.0433Boiling Point: 577.96 KMelting Point: 367.41 KCritical Temp: 780.18 KCritical Pres: 36.73 BarCritical Vol: 477.5 cm3/molGibbs Energy: 84.98 kJ/molLog P: 0.95MR: 46.75 cm3/molHenrys Law: 7.06Heat of Form: -67.29 kJ/molCLogP: 1.006CMR: 4.4844Boiling Point: 481.86 KMelting Point: 363.13 KCritical

8、 Temp: 722.24 KCritical Pres: 50.02 BarCritical Vol: 345.5 cm3/molGibbs Energy: 284.28 kJ/molLog P: -1.1MR: 36.6 cm3/molHenrys Law: 1.11Heat of Form: 173.16 kJ/molCLogP: 0.59CMR: 3.5908Boiling Point: 480.42 KMelting Point: 244.11 KCritical Temp: 701.23 KCritical Pres: 35.9 BarCritical Vol: 442.5 cm3

9、/molGibbs Energy: 35.35 kJ/molLog P: 1.84MR: 40.95 cm3/molHenrys Law: 3.53Heat of Form: -83.42 kJ/molCLogP: 2.093CMR: 4.1157Boiling Point: 557.93 KMelting Point: 339.89 KCritical Temp: 748.94 KCritical Pres: 37.78 BarCritical Vol: 471.5 cm3/molGibbs Energy: 92.17 kJ/molLog P: 1.14MR: 46.24 cm3/molHe

10、nrys Law: 7.08Heat of Form: -61.1 kJ/molCLogP: 0.756CMR: 4.48445. 利用相关性质软件，对4中十种物质的性质和键参数建成相关模型。BondlengthsBond anglesDihedralanglesClose contactsC(1)-C(2)1.4201.420C(1)-C(3)1.4201.420C(1)-H(16)1.1001.100C(2)-C(6)1.4201.420C(2)-H(15)1.1001.100C(3)-C(4)1.4201.420C(3)-H(14)1.1001.100C(4)-C(5)1.4201.42

11、0C(4)-H(13)1.1001.100C(5)-C(6)1.4201.420C(5)-C(7)1.5171.517C(6)-H(12)1.1001.100C(7)-O(8)1.2081.208C(7)-N(9)1.3691.369N(9)-H(10)1.0121.012N(9)-H(11)1.0121.0121.4201.4201.4201.4201.1001.1001.4201.4201.1001.1001.4201.4201.1001.1001.4201.4201.1001.1001.4201.4201.5171.5171.1001.1001.2081.2081.3691.3691.0

12、121.0121.0121.012120.000119.999120.000119.999120.000120.000119.999120.000119.999120.000120.000119.999120.000119.999120.000120.000119.999120.000119.999120.000120.000119.999117.600119.999117.600120.000119.999120.000119.999120.000123.000113.293112.740123.600119.533117.400119.532117.400120.8001.4201.420

13、1.4201.4201.1001.1001.4201.4201.1001.1001.4201.4201.1001.1001.4201.4201.1001.1001.4201.4201.5171.5171.1001.1001.2081.2081.3691.3691.0121.0121.0121.012120.000119.999120.000119.999120.000120.000119.999120.000119.999120.000120.000119.999120.000119.999120.000120.000119.999120.000119.999120.000120.000119

14、.999117.600119.999117.600120.000119.999120.000119.999120.000123.000113.293112.740123.600119.533117.400119.532117.400120.8000.000-179.427-179.4271.1460.000-179.427179.4270.0000.000179.427179.427-1.1460.000-179.427179.4270.0000.000-179.427179.4270.0000.000-179.427179.4270.0000.631180.000-178.7960.5731

15、80.0000.573-0.629179.944C(1)-C(2)1.4201.420C(1)-C(3)1.4201.420C(1)-H(16)1.1001.100C(2)-C(6)1.4201.420C(2)-H(15)1.1001.100C(3)-C(4)1.4201.420C(3)-H(14)1.1001.100C(4)-C(5)1.4201.420C(4)-H(13)1.1001.100C(5)-C(6)1.4201.420C(5)-C(7)1.5171.517C(6)-H(12)1.1001.100C(7)-O(8)1.2081.208C(7)-N(9)1.3691.369N(9)-

16、H(10)1.0121.012N(9)-H(11)1.0121.012C(1),C(5)2.840C(2),C(4)2.840C(3),C(6)2.840C(6),N(9)2.768N(9),H(12)2.403H(11),H(12)1.611C(2)-C(1)-C(3)120.000120.000C(2)-C(1)-H(16)119.999120.000C(3)-C(1)-H(16)119.999120.000C(1)-C(2)-C(6)120.000120.000C(1)-C(2)-H(15)119.999120.000C(6)-C(2)-H(15)119.999120.000C(1)-C

17、(3)-C(4)120.000120.000C(1)-C(3)-H(14)119.999120.000C(4)-C(3)-H(14)119.999120.000C(3)-C(4)-C(5)120.000120.000C(3)-C(4)-H(13)119.999120.000C(5)-C(4)-H(13)119.999120.000C(4)-C(5)-C(6)120.000120.000C(4)-C(5)-C(7)119.999117.600C(6)-C(5)-C(7)119.999117.600C(2)-C(6)-C(5)120.000120.000C(2)-C(6)-H(12)119.999

18、120.000C(5)-C(6)-H(12)119.999120.000C(5)-C(7)-O(8)123.552123.000C(5)-C(7)-N(9)113.293112.740O(8)-C(7)-N(9)123.152122.600C(7)-N(9)-H(10)119.533117.400C(7)-N(9)-H(11)119.532117.400H(10)-N(9)-H(11)120.800C(3)-C(1)-C(2)-C(6)0.000C(3)-C(1)-C(2)-H(15)-179.427H(16)-C(1)-C(2)-C(6)-179.427H(16)-C(1)-C(2)-H(1

19、5)1.146C(2)-C(1)-C(3)-C(4)0.000C(2)-C(1)-C(3)-H(14)-179.427H(16)-C(1)-C(3)-C(4)179.427H(16)-C(1)-C(3)-H(14)0.000C(1)-C(2)-C(6)-C(5)0.000C(1)-C(2)-C(6)-H(12)179.427H(15)-C(2)-C(6)-C(5)179.427H(15)-C(2)-C(6)-H(12)-1.146C(1)-C(3)-C(4)-C(5)0.000C(1)-C(3)-C(4)-H(13)-179.427H(14)-C(3)-C(4)-C(5)179.427H(14

20、)-C(3)-C(4)-H(13)0.000C(3)-C(4)-C(5)-C(6)0.000C(3)-C(4)-C(5)-C(7)-179.427H(13)-C(4)-C(5)-C(6)179.427H(13)-C(4)-C(5)-C(7)0.000C(4)-C(5)-C(6)-C(2)0.000C(4)-C(5)-C(6)-H(12)-179.427C(7)-C(5)-C(6)-C(2)179.427C(7)-C(5)-C(6)-H(12)0.000C(4)-C(5)-C(7)-O(8)0.631C(4)-C(5)-C(7)-N(9)180.000C(6)-C(5)-C(7)-O(8)-17

21、8.796C(6)-C(5)-C(7)-N(9)0.573C(5)-C(7)-N(9)-H(10)180.000C(5)-C(7)-N(9)-H(11)0.573O(8)-C(7)-N(9)-H(10)-0.629O(8)-C(7)-N(9)-H(11)179.944C(1)-C(2)1.3371.337C(1)-O(6)1.3551.355C(1)-H(16)1.1001.100C(2)-C(3)1.5031.503C(2)-H(15)1.1001.100C(3)-C(4)1.3371.337C(3)-H(14)1.1001.100C(4)-C(5)1.4971.497C(4)-H(13)1

22、.1001.100C(5)-O(6)1.5531.402C(5)-C(7)1.4971.497C(5)-H(12)1.1111.111C(7)-C(9)1.3371.337C(7)-H(8)1.1001.100C(9)-H(10)1.1001.100C(9)-H(11)1.1001.100C(1)-C(2)1.3371.337C(1)-O(6)1.3551.355C(1)-H(16)1.1001.100C(2)-C(3)1.5031.503C(2)-H(15)1.1001.100C(3)-C(4)1.3371.337C(3)-H(14)1.1001.100C(4)-C(5)1.4971.497

23、C(4)-H(13)1.1001.100C(5)-O(6)1.5531.402C(5)-C(7)1.4971.497C(5)-H(12)1.1111.111C(7)-C(9)1.3371.337C(7)-H(8)1.1001.100C(9)-H(10)1.1001.100C(9)-H(11)1.1001.100C(2)-C(1)-O(6)124.300124.300C(2)-C(1)-H(16)117.849120.000O(6)-C(1)-H(16)117.849116.400C(1)-C(2)-C(3)120.000C(1)-C(2)-H(15)119.000C(3)-C(2)-H(15)

24、119.999120.000C(2)-C(3)-C(4)120.000120.000C(2)-C(3)-H(14)119.999120.000C(4)-C(3)-H(14)119.999120.000C(3)-C(4)-C(5)122.000122.000C(3)-C(4)-H(13)118.999120.000C(5)-C(4)-H(13)118.999118.200C(4)-C(5)-O(6)114.278109.500C(4)-C(5)-C(7)109.510109.510C(4)-C(5)-H(12)109.390109.390O(6)-C(5)-C(7)109.500109.500O

25、(6)-C(5)-H(12106.700106.700C(7)-C(5)-H(12)107.202109.390C(1)-O(6)-C(5)119.422110.800C(5)-C(7)-C(9)121.933122.000C(5)-C(7)-H(8)118.132118.200H(8)-C(7)-C(9)119.932120.000C(7)-C(9)-H(10)120.500120.500C(7)-C(9)-H(11)120.499120.500H(10)-C(9)-H(11)118.999119.000C(1)-C(2)1.3371.337C(1)-O(6)1.3551.355C(1)-H

26、(16)1.1001.100C(2)-C(3)1.5031.503C(2)-H(15)1.1001.100C(3)-C(4)1.3371.337C(3)-H(14)1.1001.100C(4)-C(5)1.4971.497C(4)-H(13)1.1001.100C(5)-O(6)1.5531.402C(5)-C(7)1.4971.497C(5)-H(12)1.1111.111C(7)-C(9)1.3371.337C(7)-H(8)1.1001.100C(9)-H(10)1.1001.100C(9)-H(11)1.1001.100C(2)-C(1)-O(6)124.3124.300C(2)-C(

27、1)-H(16)117.000O(6)-C(1)-H(16)117.400C(1)-C(2)-C(3)120.0120.000C(1)-C(2)-H(15)119.000C(3)-C(2)-H(15)119.99120.000C(2)-C(3)-C(4)120.000C(2)-C(3)-H(14)119.999120.000C(4)-C(3)-H(14)119.999120.000C(3)-C(4)-C(5)122.000122.000C(3)-C(4)-H(13)118.999120.000C(5)-C(4)-H(13)118.999118.200C(4)-C(5)-O(6)114.2781

28、09.500C(4)-C(5)-C(7)109.510109.510C(4)-C(5)-H(12)109.390109.390O(6)-C(5)-C(7)109.500O(6)-C(5)-H(12)106.700106.700C(7)-C(5)-H(12)107.202109.390C(1)-O(6)-C(5)119.800C(5)-C(7)-C(9)121.000C(5)-C(7)-H(8)118.200H(8)-C(7)-C(9)119.000C(7)-C(9)-H(10)120.500C(7)-C(9)-H(11)120.500H(10)-C(9)-H(11)118.000O(6)-C(

29、1)-C(2)-C(3)0.000O(6)-C(1)-C(2)-H(15)-179.427H(16)-C(1)-C(2)-C(3)-179.465H(16)-C(1)-C(2)-H(15)1.108C(2)-C(1)-O(6)-C(5)0.000H(16)-C(1)-O(6)-C(5)179.465C(1)-C(2)-C(3)-C(4)0.000C(1)-C(2)-C(3)-H(14)-179.427H(15)-C(2)-C(3)-C(4)179.427H(15)-C(2)-C(3)-H(14)0.000C(2)-C(3)-C(4)-C(5)0.000C(2)-C(3)-C(4)-H(13)-

30、179.444H(14)-C(3)-C(4)-C(5)179.427H(14)-C(3)-C(4)-H(13)-0.017C(3)-C(4)-C(5)-O(6)0.000C(3)-C(4)-C(5)-C(7)-123.251C(3)-C(4)-C(5)-H(12)119.534H(13)-C(4)-C(5)-O(6)179.444H(13)-C(4)-C(5)-C(7)56.193H(13)-C(4)-C(5)-H(12)-61.021C(4)-C(5)-O(6)-C(1)0.000C(7)-C(5)-O(6)-C(1)123.257H(12)-C(5)-O(6)-C(1)-121.035C(

31、4)-C(5)-C(7)-C(9)0.000C(4)-C(5)-C(7)-H(8)-179.449O(6)-C(5)-C(7)-C(9)-126.031O(6)-C(5)-C(7)-H(8)54.521H(12)-C(5)-C(7)-C(9)118.581C(1)-C(2)1.3371.337C(1)-O(6)1.3551.355C(1)-H(16)1.1001.100C(2)-C(3)1.5031.503C(2)-H(15)1.1001.100C(3)-C(4)1.3371.337C(3)-H(14)1.1001.100C(4)-C(5)1.4971.497C(4)-H(13)1.1001.

32、100C(5)-O(6)1.5531.402C(5)-C(7)1.4971.497C(5)-H(12)1.1111.111C(7)-C(9)1.3371.337C(7)-H(8)1.1001.100C(9)-H(10)1.1001.100C(9)-H(11)1.1001.100C(1),C(4)2.840C(2),C(5)2.882C(4),C(9)2.718C(4),H(11)2.304H(11),H(13)2.036C(2)-C(1)-O(6)124.300124.300C(2)-C(1)-H(16)117.849120.000O(6)-C(1)-H(16)117.849116.400C(

33、1)-C(2)-C(3)120.000120.000C(1)-C(2)-H(15)119.999120.000C(3)-C(2)-H(15)119.999120.000C(2)-C(3)-C(4)120.000120.000C(2)-C(3)-H(14)119.999120.000C(4)-C(3)-H(14)119.999120.000C(3)-C(4)-C(5)122.000122.000C(3)-C(4)-H(13)118.999120.000C(5)-C(4)-H(13)118.999118.200C(4)-C(5)-O(6)114.278109.500C(4)-C(5)-C(7)10

34、9.510109.510C(4)-C(5)-H(12)109.390109.390O(6)-C(5)-C(7)109.500109.500O(6)-C(5)-H(12)106.700106.700C(7)-C(5)-H(12)107.202109.390C(1)-O(6)-C(5)119.422110.800C(5)-C(7)-C(9)121.933122.000C(5)-C(7)-H(8)118.132118.200H(8)-C(7)-C(9)119.932120.000C(7)-C(9)-H(10)120.500120.500C(7)-C(9)-H(11)120.499120.500H(1

35、0)-C(9)-H(11)118.999119.000O(6)-C(1)-C(2)-C(3)0.000O(6)-C(1)-C(2)-H(15)-179.427H(16)-C(1)-C(2)-C(3)-179.465H(16)-C(1)-C(2)-H(15)1.108C(2)-C(1)-O(6)-C(5)0.000H(16)-C(1)-O(6)-C(5)179.465C(1)-C(2)-C(3)-C(4)0.000C(1)-C(2)-C(3)-H(14)-179.427H(15)-C(2)-C(3)-C(4)179.427H(15)-C(2)-C(3)-H(14)0.000C(2)-C(3)-C

36、(4)-C(5)0.000C(2)-C(3)-C(4)-H(13)-179.444H(14)-C(3)-C(4)-C(5)179.427H(14)-C(3)-C(4)-H(13)-0.017C(3)-C(4)-C(5)-O(6)0.000C(3)-C(4)-C(5)-C(7)-123.251C(3)-C(4)-C(5)-H(12)119.534H(13)-C(4)-C(5)-O(6)179.444H(13)-C(4)-C(5)-C(7)56.193H(13)-C(4)-C(5)-H(12)-61.021C(4)-C(5)-O(6)-C(1)0.000C(7)-C(5)-O(6)-C(1)123

37、.257H(12)-C(5)-O(6)-C(1)-121.035C(4)-C(5)-C(7)-C(9)0.000C(4)-C(5)-C(7)-H(8)-179.449O(6)-C(5)-C(7)-C(9)-126.031O(6)-C(5)-C(7)-H(8)54.521H(12)-C(5)-C(7)-C(9)118.581H(12)-C(5)-C(7)-H(8)-60.867C(5)-C(7)-C(9)-H(10)180.000C(5)-C(7)-C(9)-H(11)0.573H(8)-C(7)-C(9)-H(10)-0.561H(8)-C(7)-C(9)-H(11)-179.988C(1)-

38、C(2)1.4201.420C(1)-C(3)1.4201.420C(1)-H(16)1.1001.100C(2)-C(6)1.4201.420C(2)-H(15)1.1001.100C(3)-C(4)1.4201.420C(3)-H(14)1.1001.100C(4)-C(5)1.4201.420C(4)-H(13)1.1001.100C(5)-C(6)1.4201.420C(5)-C(7)1.5171.517C(6)-H(12)1.1001.100C(7)-O(8)1.2081.208C(7)-N(9)1.3691.369N(9)-H(10)1.0121.012N(9)-H(11)1.01

39、21.012C(1)-C(2)1.420 1.420C(1)-C(3)1.4201.420C(1)-H(16)1.1001.100C(2)-C(6)1.4201.420C(2)-H(15)1.1001.100C(3)-C(4)1.4201.420C(3)-H(14)1.1001.100C(4)-C(5)1.4201.420C(4)-H(13)1.1001.100C(5)-C(6)1.4201.420C(5)-C(7)1.5171.517C(6)-H(12)1.1001.100C(7)-O(8)1.2081.208C(7)-N(9)1.3691.369N(9)-H(10)1.0121.012N(

40、9)-H(11)1.0121.012C(2)-C(1)-C(3)120.000120.000C(2)-C(1)-H(16)119.999120.000C(3)-C(1)-H(16)119.999120.000C(1)-C(2)-C(6)120.000120.000C(1)-C(2)-H(15)119.999120.000C(6)-C(2)-H(15)119.999120.000C(1)-C(3)-C(4)120.000120.000C(1)-C(3)-H(14)119.999120.000C(4)-C(3)-H(14)119.999120.000C(3)-C(4)-C(5)120.000120

41、.000C(3)-C(4)-H(13)119.999120.000C(5)-C(4)-H(13)119.999120.000C(4)-C(5)-C(6)120.000120.000C(4)-C(5)-C(7)119.999117.600C(6)-C(5)-C(7)119.999117.600C(2)-C(6)-C(5)120.000120.000C(2)-C(6)-H(12)119.999120.000C(5)-C(6)-H(12)119.999120.000C(5)-C(7)-O(8)123.552123.000C(5)-C(7)-N(9)113.293112.740O(8)-C(7)-N(

42、9)123.152122.600C(7)-N(9)-H(10)119.533117.400C(7)-N(9)-H(11)119.532117.400H(10)-N(9)-H(11)120.932118.800C(3)-C(1)-C(2)-C(6)0.000C(3)-C(1)-C(2)-H(15)-179.427H(16)-C(1)-C(2)-C(6)-179.427H(16)-C(1)-C(2)-H(15)1.146C(2)-C(1)-C(3)-C(4)0.000C(2)-C(1)-C(3)-H(14)-179.427H(16)-C(1)-C(3)-C(4)179.427H(16)-C(1)-

43、C(3)-H(14)0.000C(1)-C(2)-C(6)-C(5)0.000C(1)-C(2)-C(6)-H(12)179.427H(15)-C(2)-C(6)-C(5)179.427H(15)-C(2)-C(6)-H(12)-1.146C(1)-C(3)-C(4)-C(5)0.000C(1)-C(3)-C(4)-H(13)-179.427H(14)-C(3)-C(4)-C(5)179.427H(14)-C(3)-C(4)-H(13)0.000C(3)-C(4)-C(5)-C(6)0.000C(3)-C(4)-C(5)-C(7)-179.427H(13)-C(4)-C(5)-C(6)179.

44、427H(13)-C(4)-C(5)-C(7)0.000C(4)-C(5)-C(6)-C(2)0.000C(4)-C(5)-C(6)-H(12)-179.427C(7)-C(5)-C(6)-C(2)179.427C(7)-C(5)-C(6)-H(12)0.000C(4)-C(5)-C(7)-O(8)0.631C(4)-C(5)-C(7)-N(9)180.000C(6)-C(5)-C(7)-O(8)-178.796C(6)-C(5)-C(7)-N(9)0.573C(5)-C(7)-N(9)-H(10)180.000C(5)-C(7)-N(9)-H(11)0.573O(8)-C(7)-N(9)-H

45、(10)-0.629O(8)-C(7)-N(9)-H(11)179.944C(1)-C(2)1.4201.420C(1)-C(3)1.4201.420C(1)-H(16)1.1001.100C(2)-C(6)1.4201.420C(2)-H(15)1.1001.100C(3)-C(4)1.4201.420C(3)-H(14)1.1001.100C(4)-C(5)1.4201.420C(4)-H(13)1.1001.100C(5)-C(6)1.4201.420C(5)-C(7)1.5171.517C(6)-H(12)1.1001.100C(7)-O(8)1.2081.208C(7)-N(9)1.

46、3691.369N(9)-H(10)1.0121.012N(9)-H(11)1.0121.012C(2)-C(1)-C(3)120.000120.000C(2)-C(1)-H(16)119.999120.000C(3)-C(1)-H(16)119.999120.000C(1)-C(2)-C(6)120.000120.000C(1)-C(2)-H(15)119.999120.000C(6)-C(2)-H(15)119.999120.000C(1)-C(3)-C(4)120.000120.000C(1)-C(3)-H(14)119.999120.000C(4)-C(3)-H(14)119.9991

47、20.000C(3)-C(4)-C(5)120.000120.000C(3)-C(4)-H(13)119.999120.000C(5)-C(4)-H(13)119.999120.000C(4)-C(5)-C(6)120.000120.000C(4)-C(5)-C(7)119.999117.600C(6)-C(5)-C(7)119.999117.600C(2)-C(6)-C(5)120.000120.000C(2)-C(6)-H(12)119.999120.000C(5)-C(6)-H(12)119.999120.000C(5)-C(7)-O(8)123.552123.000C(5)-C(7)-

48、N(9)113.293112.740O(8)-C(7)-N(9)123.152122.600C(7)-N(9)-H(10)119.533117.400C(7)-N(9)-H(11)119.532117.400H(10)-N(9)-H(11)120.932118.800C(3)-C(1)-C(2)-C(6)0.000C(3)-C(1)-C(2)-H(15)-179.427H(16)-C(1)-C(2)-C(6)-179.427H(16)-C(1)-C(2)-H(15)1.146C(2)-C(1)-C(3)-C(4)0.000C(2)-C(1)-C(3)-H(14)-179.427H(16)-C(

49、1)-C(3)-C(4)179.427H(16)-C(1)-C(3)-H(14)0.000C(1)-C(2)-C(6)-C(5)0.000C(1)-C(2)-C(6)-H(12)179.427H(15)-C(2)-C(6)-C(5)179.427H(15)-C(2)-C(6)-H(12)-1.146C(1)-C(3)-C(4)-C(5)0.000C(1)-C(3)-C(4)-H(13)-179.427H(14)-C(3)-C(4)-C(5)179.427H(14)-C(3)-C(4)-H(13)0.000C(3)-C(4)-C(5)-C(6)0.000C(3)-C(4)-C(5)-C(7)-1

50、79.427H(13)-C(4)-C(5)-C(6)179.427H(13)-C(4)-C(5)-C(7)0.000C(4)-C(5)-C(6)-C(2)0.000C(4)-C(5)-C(6)-H(12)-179.427C(7)-C(5)-C(6)-C(2)179.427C(7)-C(5)-C(6)-H(12)0.000C(4)-C(5)-C(7)-O(8)0.631C(4)-C(5)-C(7)-N(9)180.000C(6)-C(5)-C(7)-O(8)-178.796C(6)-C(5)-C(7)-N(9)0.573C(5)-C(7)-N(9)-H(10)180.000C(5)-C(7)-N(9)-H(11)0.573O(8)-C(7)-N(9)-H(10)-0.629O(8)-C(7)-N(9)-H(11)179.944C(1)-C(2)1.4201.420C(1)-C(3)1.4201.420C(1)-H(16)1.1001.100C(2)-C(6)1.4201.420C(2)-H(1