3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.3946 1.3049 -0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -0.1632 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 -1.4904 0.7745 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.9072 1.0323 0.6018 N 0 0 2 0 0 0 0 0 0 0 0 0
3.5650 0.6352 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -0.5972 -1.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3403 -0.2368 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9297 -2.0872 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 0.3061 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 -2.5914 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 1.2201 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -0.2925 -2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -1.6360 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 0.3156 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 1.7043 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 2.1694 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 1.2670 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 2.1885 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 0.5127 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 0.0131 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 0.2651 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -0.8364 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1113 -0.3482 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8442 -1.4496 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0603 -1.2055 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2773 -0.0495 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -2.2459 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 -2.6267 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 -2.7593 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9830 -3.5262 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 -0.5127 -3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -0.8923 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 0.7635 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 -0.8333 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 -2.5766 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -1.6296 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -0.3984 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 2.7880 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 1.3474 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 1.5246 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 2.8936 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 2.9298 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 1.2480 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9972 0.9313 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -1.0738 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0581 -0.1582 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8060 -2.1175 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9674 -1.6830 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
18 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
4.2 InChl
InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m0/s1
4.3 InChlKey
PBHFNBQPZCRWQP-AZUAARDMSA-N
4.4 Canonical SMILES
CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C
4.5 lsomeric SMILES
C[C@]12CCN([C@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C
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
