3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
4.4469 -1.7103 0.7386 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -0.6194 -0.1716 N 0 0 1 0 0 0 0 0 0 0 0 0
3.5878 0.5920 -0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 -1.6515 -0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7657 -0.9877 0.6114 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9957 -0.1195 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -0.9250 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2096 0.4053 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 -0.1767 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -0.5842 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 -0.2773 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 -0.5433 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9721 0.6309 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 0.8482 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 -1.4933 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 0.7287 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0230 -0.6588 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 1.7270 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3996 -0.5576 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 0.4407 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 1.6190 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5865 1.8489 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7386 -0.6756 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9235 1.7018 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.4378 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -2.0210 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 -0.7441 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 0.7008 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 -0.1402 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 -1.8792 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0758 0.5212 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 1.3821 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 0.8369 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.8146 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 1.8257 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -2.4141 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5184 -1.5757 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 2.6522 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8542 0.3723 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7414 2.4638 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1449 2.8430 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2137 -1.6549 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5118 2.5695 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5426 0.3137 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 2 0 0 0 0
3 13 1 0 0 0 0
4 15 2 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
4.2 InChl
InChI=1S/C21H19N3S/c1-2-6-18-16(5-1)11-15(12-22-18)13-24-10-9-17(14-24)21-23-19-7-3-4-8-20(19)25-21/h1-8,11-12,17H,9-10,13-14H2/t17-/m0/s1
4.3 InChlKey
FICDCHNHNXLZOH-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CN(C[C@H]1C2=NC3=CC=CC=C3S2)CC4=CC5=CC=CC=C5N=C4
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
