3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-2.7425 1.8393 0.6782 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3018 -2.0809 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 -0.8229 -1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -0.1269 0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 1.1807 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7351 1.0903 -0.4967 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 -0.0896 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 0.2637 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 -0.7843 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 -0.8585 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7640 -0.8203 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 1.3354 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -0.2776 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 1.8379 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 1.6914 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -0.0999 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 -0.4085 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 0.5504 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3377 -1.5135 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1451 0.4237 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5506 -1.6458 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9516 -0.6842 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 0.6092 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3790 1.2201 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 -0.0639 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5534 -1.8092 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6442 -0.5302 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -1.8972 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -0.6733 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 1.6245 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 1.8000 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -0.5567 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -0.7991 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 2.9224 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 1.6557 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 2.7815 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 1.4522 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -2.2592 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4646 1.1614 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1910 -2.5003 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8992 -0.8032 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one
4.2 InChl
InChI=1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2
4.3 InChlKey
YVBSNHLFRIVWFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3
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
