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
2.6011 0.5191 1.8661 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7431 1.9274 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 -0.6407 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 0.0926 1.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -0.3246 -0.4471 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -0.0587 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 -0.3540 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 0.2152 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2166 -0.2315 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0020 0.0471 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 0.0435 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 0.3616 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -0.2440 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 0.6554 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 -0.5423 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4233 -0.3991 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.6484 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4122 0.3651 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4851 0.1931 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2568 -1.9387 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9253 -0.9319 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 2.8936 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 -0.7176 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 0.9644 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 0.7122 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 -0.8912 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 0.4080 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0416 -0.6405 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5622 -2.4410 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 1.0942 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -0.5404 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7827 1.1978 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8389 0.0281 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 -2.9488 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8451 -1.1594 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 3.0456 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5259 2.6486 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9583 3.8468 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 13 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 17 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
12 25 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C17H16N2O2S/c1-11-7-8-13-15(9-11)22-17(18-13)19-16(20)10-12-5-3-4-6-14(12)21-2/h3-9H,10H2,1-2H3,(H,18,19,20)
4.3 InChlKey
GSEJFQATWFVODO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)CC3=CC=CC=C3OC
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
