3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.4069 1.8371 -0.2956 S 0 0 0 0 0 0 0 0 0 0 0 0
8.3752 0.3024 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -0.6629 0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0030 0.1799 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 0.7794 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 -0.5233 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 0.5079 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 -0.5472 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1267 1.0807 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 -1.5593 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6152 -0.0642 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0383 0.0372 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5992 -1.2664 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 0.7424 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 -1.5951 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7330 0.9839 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1248 -1.3537 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 0.7528 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4203 -0.8022 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4676 0.1339 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 -0.1728 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6427 1.2097 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 2.1004 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 -2.5813 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3179 -2.0701 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7135 1.5846 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 -2.6062 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0839 1.9992 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8016 -2.1791 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 -1.8409 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 1.7832 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7124 1.1754 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 -1.2144 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5796 -0.5919 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3781 1.1500 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7295 1.1021 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3895 2.2046 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5054 1.2543 -0.1340 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 12 1 0 0 0 0
2 38 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 18 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
4.2 InChl
InChI=1S/C18H16N2OS/c1-19-14-8-6-13(7-9-14)4-2-3-5-18-20-16-11-10-15(21)12-17(16)22-18/h2-12,19,21H,1H3/b4-2+,5-3+
4.3 InChlKey
AKXUMZJQXYDFEV-ZUVMSYQZSA-N
4.4 Canonical SMILES
CNC1=CC=C(C=C1)C=CC=CC2=NC3=C(S2)C=C(C=C3)O
4.5 lsomeric SMILES
CNC1=CC=C(C=C1)/C=C/C=C/C2=NC3=C(S2)C=C(C=C3)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
