3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
3.1120 0.9639 -2.0490 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 3.2800 0.9199 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 -0.9103 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 2.9707 2.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 4.6594 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 -2.0236 -0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 -0.0997 0.6438 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8114 -1.4289 -1.5461 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -2.1488 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 -2.1318 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 -1.4935 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 -2.7237 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 -2.1080 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 -2.5664 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -2.3598 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -0.9016 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1129 -1.4297 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 0.9850 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 -0.4289 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 1.5698 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9654 0.0157 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 1.5516 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 2.6295 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 -1.1802 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 2.6510 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 3.1778 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 -0.3070 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 -1.4937 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 -1.0594 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 2.3407 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 -3.1894 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -1.1058 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 -2.7000 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 -1.6056 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -0.4135 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7827 -3.7967 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -2.6228 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 -1.5581 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -3.1501 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -2.0862 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 -3.6393 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -2.8229 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 -2.9421 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 -0.5941 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -0.8238 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 -1.9029 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7142 -0.9710 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 1.2056 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -1.5260 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 3.0941 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 4.0089 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7954 0.0263 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0231 -2.0722 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0860 -1.3008 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 2.4778 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 2.7112 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 1.2897 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
21 27 2 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
4.3 InChlKey
BQDBKDMTIJBJLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N
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
