3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-3.0514 -0.3064 -1.2983 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -4.1886 -0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 0.4093 -0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7237 -0.5482 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -2.2789 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -0.8934 1.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5955 2.1662 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6886 1.8908 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7928 2.0137 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0046 0.5267 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1264 0.6420 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2184 3.5569 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 0.0127 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 -1.8499 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 -0.9327 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 -2.8312 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1081 -0.2643 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5748 0.3777 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -3.0599 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 -1.2507 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0317 -2.5079 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 -1.4644 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 1.7011 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 -1.7653 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -2.7353 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -2.2201 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 2.7180 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7491 1.8855 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 3.9442 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8795 3.1116 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9754 4.1408 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4087 1.4285 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9209 2.6725 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2741 1.9325 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4494 2.1495 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 2.7946 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7573 -0.2695 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3657 0.4176 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5224 0.6093 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 -0.1475 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8837 3.7419 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8094 3.6558 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4512 4.3386 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 0.2141 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 0.9397 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6624 -2.2732 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2396 -1.7371 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 -1.0327 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 -0.5145 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -3.7791 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 -3.0482 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5759 -0.0563 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 0.5418 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 -1.5877 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 -3.3155 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -2.4024 2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 2.5859 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4575 1.0901 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 4.7469 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6846 3.2647 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 5.0957 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 17 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-benzylpiperazin-1-yl)-[2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-6-yl]methanone
4.2 InChl
InChI=1S/C25H30N4OS/c1-19-9-11-29(12-10-19)25-26-22-8-7-21(17-23(22)31-25)24(30)28-15-13-27(14-16-28)18-20-5-3-2-4-6-20/h2-8,17,19H,9-16,18H2,1H3
4.3 InChlKey
HGNATFYYPPTOPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)C(=O)N4CCN(CC4)CC5=CC=CC=C5
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
