3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
3.0030 -1.5700 -0.5206 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -1.6713 -1.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 -2.3877 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 0.8812 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 -0.0900 0.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -1.5598 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 1.7084 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 1.6575 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 3.1353 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 2.9762 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 -0.4652 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 -0.9471 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 -1.3394 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -0.3906 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0063 0.6317 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 0.0881 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 -2.3236 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -2.7057 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 -3.1978 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 1.9500 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 0.7943 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 2.6993 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 2.1264 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 1.5631 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 1.4812 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3595 1.1609 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 1.8567 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 3.5062 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 3.8248 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 2.8902 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 3.8127 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8195 -0.9740 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 0.8597 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 -2.7544 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 -3.3863 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 -4.2601 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 2.4064 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 0.3466 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 3.7395 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 2.7316 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 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 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
4.2 InChl
InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)
4.3 InChlKey
LONXCUOJVJLTIP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2=CC=CC=C2NC3=NS(=O)(=O)C4=CC=CC=C43
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
