3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-0.5566 -0.8806 1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 2.5165 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4372 1.0202 2.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 1.5821 -0.1686 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3801 0.6037 0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -1.1290 1.6338 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 0.4441 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5118 2.4184 -0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7395 1.0040 1.1634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3490 2.1892 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3590 2.0474 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 1.3354 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 1.5556 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -0.9171 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 0.0977 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 1.8180 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 0.1979 1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 -1.7853 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -1.3975 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 -0.0551 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -3.1084 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -2.7340 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -3.5819 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 0.1939 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 -0.9605 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 -0.4584 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 1.1645 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -1.6127 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 -1.3618 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -0.2064 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 3.4685 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8669 1.3570 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 3.0732 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 2.9088 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 1.2593 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 0.3609 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 2.0799 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 0.6313 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 2.3007 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -1.5712 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 -0.7676 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 -3.7603 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 -3.1211 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -4.6158 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 -1.1636 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 2.0818 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 0.7345 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7732 1.4515 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -2.3148 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8907 -1.8789 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4634 0.8636 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0875 -0.7010 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 -0.5932 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3'aR,8'aS,8'bS)-2'-(2,3-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
4.2 InChl
InChI=1S/C24H23N3O3/c1-13-7-5-10-17(14(13)2)27-21(28)19-18-11-6-12-26(18)24(20(19)22(27)29)15-8-3-4-9-16(15)25-23(24)30/h3-5,7-10,18-20H,6,11-12H2,1-2H3,(H,25,30)/t18-,19+,20-,24+/m0/s1
4.3 InChlKey
GVWZADMWGSTISR-CMCWBKRRSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]5([C@@H]3C2=O)C6=CC=CC=C6NC5=O)C
4.5 lsomeric SMILES
-
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
