3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
1.2645 -4.0858 0.7558 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 -1.1404 -0.8193 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 1.3031 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5901 0.3819 -0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 0.2667 -0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 2.2041 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 0.2658 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 2.0512 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 1.4207 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 -0.5184 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 1.2934 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 0.9402 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6123 -0.3668 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 -1.1476 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 1.0854 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -1.8971 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 0.5571 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1892 -1.8660 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 2.4486 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 -3.2991 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 1.3718 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 -3.2592 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5686 3.2525 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.9767 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 2.7144 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 2.7690 0.5001 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4810 2.9327 -1.0108 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9187 0.7077 1.9444 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7144 -0.4482 1.3742 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1906 2.3160 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 3.0011 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 2.1247 -1.4019 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5613 0.9813 -1.9886 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0817 -1.0825 -0.5390 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9941 -1.2487 0.9665 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1616 1.9043 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.3975 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 1.8455 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 0.3232 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0827 -1.1103 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4102 0.3029 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 -0.8858 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -1.3621 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 2.9535 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 -3.8793 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9346 0.9674 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 4.3005 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -5.0603 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7108 3.3355 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 17 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 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
M ISO 8 26 2 27 2 28 2 29 2 32 2 33 2 34 2 35 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-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine
4.2 InChl
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/i11D2,12D2,13D2,14D2
4.3 InChlKey
WIKYUJGCLQQFNW-FUEQIQQISA-N
4.4 Canonical SMILES
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1C)([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
