3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
6.9942 -2.3616 -0.5237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 0.1148 -1.8187 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 -1.5099 -1.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 -2.9299 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 2.8801 1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 1.7250 -0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 1.1088 0.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 2.6655 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 1.1696 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5616 3.0852 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 0.5166 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 0.4743 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 2.5696 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 -0.8665 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 -1.5791 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 -0.9087 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 1.0762 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 -0.3144 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4622 0.3165 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 -1.1488 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 0.1032 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6485 -1.3432 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 -0.7262 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 -0.7083 -2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5228 -3.4088 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6782 3.1168 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 3.0795 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 2.7379 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 4.1787 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1629 1.1246 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 0.9839 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -1.4572 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 1.5564 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 -1.6283 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 0.5803 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3223 -0.8796 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7880 -1.3825 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9409 0.0092 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 -0.2268 -3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4685 -3.0573 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 -3.0851 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 -4.5017 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 13 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 31 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
4.2 InChl
InChI=1S/C18H17ClN2O3S/c1-23-14-7-3-11(9-15(14)24-2)4-8-17(22)21-18-20-13-6-5-12(19)10-16(13)25-18/h3,5-7,9-10H,4,8H2,1-2H3,(H,20,21,22)
4.3 InChlKey
LXFKEVQQSKQXPR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC(=O)NC2=NC3=C(S2)C=C(C=C3)Cl)OC
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
