3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-7.7642 0.2453 -1.5097 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0361 -1.5118 -0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 -1.2874 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 2.4936 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1679 -1.5860 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0935 0.2190 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 2.4886 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -2.2833 -0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9010 0.3864 0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3549 -0.0878 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 0.1355 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 1.5398 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 -1.4645 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 -1.2469 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 1.7155 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 -0.5252 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 1.4378 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 0.9379 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 -0.1071 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 2.6670 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4744 -1.8539 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 1.0773 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7684 -0.6175 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 0.1107 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 0.0325 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 -1.2659 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 -2.5907 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 -1.9551 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 1.6131 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -0.4778 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 1.7612 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1127 0.6690 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2079 -0.0886 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 0.3000 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9956 0.8976 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1909 2.3378 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7299 1.6776 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -1.6686 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1667 -2.2598 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 -2.0342 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0034 -1.2913 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 0.1084 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 3.4529 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 1.8860 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 3.0496 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 1.1420 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 -0.6475 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7967 0.9360 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 -3.2151 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6665 -3.6214 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7303 -2.5194 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2708 1.8868 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4321 2.6224 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 26 2 0 0 0 0
4 29 2 0 0 0 0
5 30 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 25 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 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 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
16 24 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 26 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)/b18-9-
4.3 InChlKey
AREYWCZYVPSHGS-NVMNQCDNSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CNC(=C2)C=C3C4=C(C=CC(=C4)CN5C(=O)CSC5=O)NC3=O
4.5 lsomeric SMILES
C1COCCN1CC2=CNC(=C2)/C=C\3/C4=C(C=CC(=C4)CN5C(=O)CSC5=O)NC3=O
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
