3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
3.0319 1.8437 -0.2050 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9695 0.1929 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -0.6622 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4087 0.4179 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3597 0.7503 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 -0.5512 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 0.5281 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 1.0243 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 -1.6141 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6276 -0.0456 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 -1.3484 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 -0.4018 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 0.8043 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7515 0.8854 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 -1.4168 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8459 -0.6895 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0258 0.1428 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 -0.1058 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 1.1578 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5649 -1.1446 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 0.2325 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0953 2.0435 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 -2.6357 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8660 -2.1727 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 1.8480 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 1.7015 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 -2.4256 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 -1.7404 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 -1.1599 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4669 2.1637 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2616 -1.9439 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 1.2868 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1183 1.1484 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7436 1.3511 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0665 -0.3175 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 21 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
4.2 InChl
InChI=1S/C17H14N2OS/c18-13-7-5-12(6-8-13)3-1-2-4-17-19-15-10-9-14(20)11-16(15)21-17/h1-11,20H,18H2/b3-1+,4-2+
4.3 InChlKey
QMTODSRYFNFWBC-ZPUQHVIOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC=CC2=NC3=C(S2)C=C(C=C3)O)N
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C=C/C2=NC3=C(S2)C=C(C=C3)O)N
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
