3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-1.4825 4.1319 0.6543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 1.0803 -0.7557 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 -1.2286 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 -0.2519 -0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -0.2733 -0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 -1.9920 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 -2.1124 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 -0.1719 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8537 -1.2589 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 -1.3093 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 0.6196 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 -0.9233 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 1.1413 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 -1.1128 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 1.8678 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -0.6097 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 1.8830 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 -2.4725 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 3.2703 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 -1.4448 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 3.2765 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2221 -3.2970 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 3.9711 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4939 -2.7834 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 -2.9481 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 -2.2456 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 -2.6666 0.3383 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -2.8497 -1.1494 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0128 0.5323 1.2368 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2498 -0.5978 1.7891 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9798 -0.3579 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -1.8797 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0604 -1.9838 -1.5969 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8103 -0.8741 -2.1552 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2841 1.3623 0.7574 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3350 1.1726 -0.7154 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -0.2962 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 -1.8332 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5067 0.2983 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 1.3976 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 -2.9590 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 3.8327 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6511 -1.0599 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 -4.3415 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 5.0545 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 -3.4205 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
M ISO 8 27 2 28 2 29 2 30 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine
4.2 InChl
InChI=1S/C19H22ClN3S/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22/h1-2,4-7,14,21H,3,8-13H2/i8D2,9D2,12D2,13D2
4.3 InChlKey
ZWIQAXTYRCAVFE-NQUIVBQFSA-N
4.4 Canonical SMILES
C1CN(CCN1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)([2H])[2H])[2H]
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
