3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
4.1528 1.0453 -0.2454 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 -2.4068 -0.9646 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 2.7006 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.6786 -1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 1.5037 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9517 1.0069 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 1.4334 0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3683 -0.6544 -0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 -0.6841 0.9618 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 -0.8401 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 -0.3638 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 0.2920 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 1.4126 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 1.1591 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 -2.2283 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1399 -1.2101 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 0.3116 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 1.3419 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 1.2988 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 1.1112 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -3.0868 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 -2.5832 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 1.3904 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 1.2027 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7138 -1.1665 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8035 -2.3161 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -1.3488 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 1.6246 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 -2.6383 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1491 -0.8190 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9001 -0.6584 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 1.3319 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 0.9958 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4554 -4.1585 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7511 -3.2681 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 1.4980 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 1.1632 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 -1.0869 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 2.7806 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6659 -2.9529 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2900 -1.0863 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 25 1 0 0 0 0
8 38 1 0 0 0 0
9 25 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-hydroxy-1H-indol-3-yl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,21,23H,(H,19,22)
4.3 InChlKey
TZWAPMQFRGZIFN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=C(N2)O)C=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4
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
