3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-2.6631 2.3439 -1.9162 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.4979 -0.8281 1.8445 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 -2.6087 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 1.5323 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 -2.3656 -1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 0.7245 2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 -0.2394 -0.4492 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 -2.0383 0.8881 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 -0.3503 -0.5651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1770 -1.6889 -0.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7902 0.4646 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -1.5008 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 -0.8120 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 0.2707 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 0.1050 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 0.2395 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 1.4425 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 -0.4316 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 -0.5036 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 1.1087 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4303 0.0378 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9963 1.9120 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 1.2096 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -0.3775 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8285 1.2348 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 0.4917 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5882 0.6271 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 0.1446 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -2.0552 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 -1.3427 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3291 -1.1898 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 1.6970 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 2.8235 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8676 1.5872 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5847 -0.9602 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5275 1.9168 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6137 1.4159 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3068 0.8754 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9249 -0.3100 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
20 25 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 35 1 0 0 0 0
25 26 1 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,6aR)-5-(2,5-dichlorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
4.2 InChl
InChI=1S/C19H12Cl2N2O4/c1-9-2-4-10(5-3-9)16(24)15-14-17(27-22-15)19(26)23(18(14)25)13-8-11(20)6-7-12(13)21/h2-8,14,17H,1H3/t14-,17+/m0/s1
4.3 InChlKey
KVWVIBCSXXTJSX-WMLDXEAASA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)C2=NO[C@@H]3[C@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)Cl)Cl
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
