3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
1.7158 -2.0392 -1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0871 -0.8157 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 2.0031 -1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 -3.9755 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 0.9408 0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1811 1.3845 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0215 0.1338 -0.8442 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5117 -0.2004 -0.5274 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2907 1.0927 -0.1502 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0925 2.1665 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 0.0998 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 1.8375 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 0.1432 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9210 2.3427 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 -1.3236 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 0.9873 0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7593 0.7879 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 -1.6379 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4309 2.4060 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 0.0623 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -1.0547 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 2.1940 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -0.3414 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 -0.9889 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 0.9531 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9845 0.6755 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -1.2373 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 -2.6408 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8898 -2.2888 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -0.5010 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -1.5488 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4239 1.7260 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 1.5438 2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7778 -2.8865 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 0.7527 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9390 -0.5821 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 2.6231 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 2.9536 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 2.7790 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 1.2560 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 3.3604 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 2.0784 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 -1.0513 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 -2.2413 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 0.5022 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2435 1.6904 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 0.5239 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 3.0250 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 2.9342 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 0.3034 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 0.1886 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 -1.0064 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7284 3.0008 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 2.6745 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 1.5689 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9920 -0.5361 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5420 -0.0021 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 -1.8926 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 2.8529 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 2.3030 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 1.7625 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 0.3839 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 0.2656 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 -2.0385 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 -2.2356 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3069 -2.8838 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 -3.5769 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9314 -2.5412 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9011 -1.6386 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 -3.2162 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0548 2.7427 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4548 1.8124 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 1.2225 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 2.6196 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 1.0518 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 1.4087 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 30 2 0 0 0 0
3 9 1 0 0 0 0
3 59 1 0 0 0 0
3 60 1 0 0 0 0
4 34 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 24 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 45 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 30 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 31 2 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
31 34 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-amino-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
4.2 InChl
InChI=1S/C30H42N2O2/c1-25(2)10-12-30(32)13-11-29(7)23(19(30)16-25)20(33)14-22-27(5)15-18(17-31)24(34)26(3,4)21(27)8-9-28(22,29)6/h14-15,19,21,23H,8-13,16,32H2,1-7H3/t19-,21-,23-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
UPZBCAPHQZEIAJ-WURJDVKCSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)N)C
4.5 lsomeric SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)N
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
