3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-0.1503 -2.7918 0.1252 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 1.8124 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3840 -1.8843 0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 4.9495 -0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 0.5160 -1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9611 -1.7377 0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 -0.5110 -0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -2.3774 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 -1.8069 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 -1.3791 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 -0.2669 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -0.4127 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2384 -3.6136 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 -1.5097 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 1.0736 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 -2.5462 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6362 -3.7203 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 -1.6614 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -1.4836 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 1.8137 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 1.6358 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 0.6596 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 -1.7874 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2861 -1.6095 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 3.1160 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 2.9381 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 -1.7614 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 3.6782 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7819 2.9329 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 4.1225 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0826 -2.0364 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1667 5.6491 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 -0.3856 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 -0.2389 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -4.3665 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0412 -2.2248 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 -4.5598 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -1.6820 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 -1.3645 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 1.3893 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 1.0723 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 -1.9018 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 -1.5881 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 3.6344 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 3.3709 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 3.1679 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 2.6881 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 3.8962 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 4.3674 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 4.9990 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7969 -2.9611 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9670 -1.1545 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1478 -2.1200 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 6.6425 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 5.7987 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9130 5.1617 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 22 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 22 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetate
4.2 InChl
InChI=1S/C25H24N2O4S/c1-4-31-22(28)16-27-15-5-6-21(27)25-26-23(17-7-11-19(29-2)12-8-17)24(32-25)18-9-13-20(30-3)14-10-18/h5-15H,4,16H2,1-3H3
4.3 InChlKey
ISCHOARKJADAKJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)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
