3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
7.4279 0.9706 -1.7565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 -1.5983 -0.5716 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -1.8506 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0628 -2.4685 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -0.8020 0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.5787 0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 -1.2474 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 0.7970 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 0.8045 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 0.0067 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7670 0.0067 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 2.1369 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 0.4638 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 -0.0467 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 2.6369 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5869 1.8078 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 0.6877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 0.0627 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 -1.4064 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -1.2969 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 -2.0315 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5654 0.3453 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 1.4430 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 1.5873 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 2.7884 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 -0.1802 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 3.6807 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5898 2.2225 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 1.7480 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -2.0092 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 -1.8500 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 -3.0871 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 1.7822 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 1.5445 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 2.4069 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
5 22 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 11 2 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetamide
4.2 InChl
InChI=1S/C15H12ClN3O3S/c16-9-14(20)17-10-4-3-5-11(8-10)18-15-12-6-1-2-7-13(12)23(21,22)19-15/h1-8H,9H2,(H,17,20)(H,18,19)
4.3 InChlKey
JWMFLBAPPIWNGG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NS2(=O)=O)NC3=CC(=CC=C3)NC(=O)CCl
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
