3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
8.5007 0.0454 2.4570 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.0241 -0.0382 -0.3975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 0.0348 -1.5307 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 1.4482 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.7733 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 2.5229 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 0.0355 1.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 -0.9777 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 0.2476 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 0.1445 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 -0.9963 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 0.0734 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 -0.8361 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 0.3365 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 -2.1493 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 -2.0767 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1699 1.4639 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6734 -0.0395 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4183 -0.0292 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 0.5255 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 0.3856 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9797 -0.1025 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5110 -0.0838 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2627 0.2895 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1886 0.3516 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0430 -0.1558 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8140 -0.1467 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6506 0.1577 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5763 0.2197 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3073 0.1226 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -1.9657 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 1.3326 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -3.1249 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 -2.9933 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 1.0670 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 1.1106 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1661 -0.1099 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3435 -0.0772 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 0.3149 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 0.4234 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0620 -0.2050 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6535 -0.1887 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0717 0.1938 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 17 2 0 0 0 0
7 12 2 0 0 0 0
7 19 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 31 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
23 27 1 0 0 0 0
23 38 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
25 29 2 0 0 0 0
25 40 1 0 0 0 0
26 27 2 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzothiazol-2-yl)-7-[(3,4-dichlorophenyl)methoxy]chromen-2-one
4.2 InChl
InChI=1S/C23H13Cl2NO3S/c24-17-8-5-13(9-18(17)25)12-28-15-7-6-14-10-16(23(27)29-20(14)11-15)22-26-19-3-1-2-4-21(19)30-22/h1-11H,12H2
4.3 InChlKey
AGHCPXJRRUFADU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)OCC5=CC(=C(C=C5)Cl)Cl)OC3=O
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
