3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
-0.6216 3.7318 0.3902 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 2.9444 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 -0.5340 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5381 -1.3705 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 -0.7776 2.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -0.7968 -0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4031 -0.7592 -0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 0.7646 -0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 1.4878 -0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 1.4449 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2809 -1.8920 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1040 -1.1616 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0832 -0.2192 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3811 0.2553 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 -2.9997 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6715 -2.3980 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 0.0611 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3081 -2.2341 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 2.1054 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 2.4619 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 3.7296 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 2.0477 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5911 -0.3015 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 0.0876 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 -0.2347 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -0.7134 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7788 -0.5956 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2351 -1.0154 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 -1.0744 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7473 -1.7058 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4448 -0.3385 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8409 -1.5825 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1117 -1.5318 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1920 0.6796 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3928 -0.8562 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -0.5510 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 1.0284 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 -2.7430 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 -3.8335 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -3.5151 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1584 -2.9773 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5960 -3.0710 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3346 -1.5771 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7323 0.9043 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0628 -0.1749 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 0.3904 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6053 -2.1477 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 -2.1470 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6570 -3.2491 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2881 0.1145 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 4.6335 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 2.0617 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 0.0930 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7171 -1.4034 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 -1.0887 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 -1.9599 -3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4645 -1.5014 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 -2.5465 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4787 0.4473 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4421 -0.7764 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1554 0.0864 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 19 2 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 26 1 0 0 0 0
5 55 1 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 50 1 0 0 0 0
9 20 1 0 0 0 0
9 22 2 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
10 52 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 54 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
4.2 InChl
InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)
4.3 InChlKey
TWHZNAUBXFZMCA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C
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
