3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
1.1864 -2.0479 1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 0.4017 -1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 2.5471 1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 1.0702 1.9852 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 0.9654 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 1.6998 -0.7923 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2249 -1.1167 -0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 0.9572 1.4614 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 0.7191 0.2722 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8968 2.2719 -0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1784 0.3292 0.9283 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1103 1.1574 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3885 2.8398 -1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 1.1932 -2.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 2.2761 -2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -0.3696 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 -1.0994 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 0.1383 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 1.5514 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -0.1663 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 -2.3376 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4349 -1.4649 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8058 -0.9989 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -2.7997 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 -2.3259 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 -2.0933 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -1.7946 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -0.8131 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 -1.8474 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 0.1158 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 -0.9188 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 0.0629 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 1.0550 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2061 0.8426 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 3.0951 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 0.5601 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 1.5757 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 2.6053 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 3.9338 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 1.0598 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 0.2499 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 3.0661 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 1.8830 -3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 1.2875 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -2.1692 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -3.1225 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -1.6712 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7106 -0.8163 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -3.0113 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 -3.7526 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 -3.1863 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 -2.7740 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 -0.8241 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -2.6066 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 -1.0197 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 0.1347 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 1.2435 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 1.8812 3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7513 1.0042 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7481 -0.1074 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9442 1.6388 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 32 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 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-(3,4-dimethoxyphenyl)ethyl]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/C26H27N3O5/c1-33-19-10-9-15(14-20(19)34-2)11-13-28-23(30)21-18-8-5-12-29(18)26(22(21)24(28)31)16-6-3-4-7-17(16)27-25(26)32/h3-4,6-7,9-10,14,18,21-22H,5,8,11-13H2,1-2H3,(H,27,32)/t18-,21+,22-,26+/m0/s1
4.3 InChlKey
MWFVGEUONIDNNX-GDNALLQQSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]5([C@@H]3C2=O)C6=CC=CC=C6NC5=O)OC
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
