3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
0.6478 -1.2594 -1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 2.5055 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 1.2310 -1.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 1.4784 0.5934 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6238 0.4336 -0.6286 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 -0.9112 -0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 0.3314 -0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1948 2.6345 -0.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5926 0.6925 -1.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0596 2.0547 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8730 3.6146 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 1.3760 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 2.8262 2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -1.0575 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6249 -0.1927 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 1.7246 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 0.3206 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 -1.7208 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -1.7160 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 -0.1802 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 -3.0093 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 -3.0217 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 -3.6630 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 0.6036 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 -1.5638 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 0.0061 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -2.1614 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 -1.3763 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 3.1011 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 0.7667 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 2.6960 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5790 4.4542 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1262 4.0489 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 0.9380 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 0.7991 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 2.9747 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 3.1524 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 -1.1938 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -1.2445 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -3.5007 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -3.5456 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -4.6769 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0128 1.6776 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -2.2053 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 0.6160 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 -3.2371 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -1.8416 0.5609 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 38 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 29 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 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 39 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 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'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
4.2 InChl
InChI=1S/C22H19N3O3/c26-19-17-16-11-6-12-24(16)22(14-9-4-5-10-15(14)23-21(22)28)18(17)20(27)25(19)13-7-2-1-3-8-13/h1-5,7-10,16-18H,6,11-12H2,(H,23,28)/t16-,17+,18-,22+/m0/s1
4.3 InChlKey
CBVABNCXHHQEEV-RQXXJAGISA-N
4.4 Canonical SMILES
C1C[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)[C@]5(N2C1)C6=CC=CC=C6NC5=O
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
