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
5.6513 2.7147 0.2042 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 -2.7311 0.4764 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8859 1.5621 -0.0808 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 0.1089 1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -0.0803 -0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 0.2342 2.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -1.0097 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -0.0369 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 0.0264 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 0.0622 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -0.0221 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 0.0580 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.0659 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 0.0129 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -0.1162 -2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 -0.1302 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 0.1397 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4028 0.7426 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1796 -0.6331 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 -0.0120 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7989 -0.0080 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6972 1.2784 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2930 -1.5010 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4818 1.2003 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5003 -1.2126 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7815 0.3976 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5843 -0.9744 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8699 1.2042 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8884 -1.2087 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5731 -0.0001 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 -0.0863 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 0.0635 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 -0.1678 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -0.1919 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 0.8884 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -0.8581 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8588 2.3486 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 -2.5745 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7917 0.7917 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4398 -1.6442 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4187 2.1371 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4516 -2.1384 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6539 0.0028 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 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
25 29 2 0 0 0 0
26 27 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
28 30 2 0 0 0 0
28 41 1 0 0 0 0
29 30 1 0 0 0 0
29 42 1 0 0 0 0
30 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-[(2,6-dichlorophenyl)methoxy]chromen-2-one
4.2 InChl
InChI=1S/C23H13Cl2NO3S/c24-17-4-3-5-18(25)16(17)12-28-14-9-8-13-10-15(23(27)29-20(13)11-14)22-26-19-6-1-2-7-21(19)30-22/h1-11H,12H2
4.3 InChlKey
UZKSOQMRYOCLOS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)OCC5=C(C=CC=C5Cl)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
