3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
2.0521 2.6205 -0.0907 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 -0.8646 -1.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2312 0.9228 1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5285 -1.3392 0.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 0.0725 -0.5612 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 1.3381 -1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 1.3695 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 2.2444 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 -0.1190 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 1.6974 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 -0.5942 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 0.3710 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6213 -1.0396 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0361 -1.9695 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 1.1846 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3642 -2.4099 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0766 -2.8728 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 0.9020 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 0.3294 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 0.3068 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 0.8956 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 -0.8223 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 0.3438 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4891 -0.7912 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -1.3743 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 0.4598 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8360 -0.8616 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7368 1.5931 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1926 1.6322 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 3.2817 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 2.2330 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6336 -0.6955 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 -2.3548 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1710 -3.1185 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 -3.9410 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 2.2925 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 1.9937 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 0.7159 -3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 1.7792 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7015 -1.2851 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5799 -2.2592 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 0.6452 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -0.6074 3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 1.0119 3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9122 0.2116 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5531 -1.3880 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0802 -1.0665 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 12 1 0 0 0 0
5 15 2 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
4.2 InChl
InChI=1S/C21H20N2O3S/c1-25-16-9-7-13(11-17(16)26-2)12-19(24)22-21-23-20-15-6-4-3-5-14(15)8-10-18(20)27-21/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,23,24)
4.3 InChlKey
DQNMDJGZWFZNHS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC(=O)NC2=NC3=C(S2)CCC4=CC=CC=C43)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
