3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-2.5632 2.3205 0.5988 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 1.6372 0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -0.2455 0.3235 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -3.2171 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -1.4505 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -2.1172 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.9832 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 -0.4126 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -3.4172 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 2.2149 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 1.0338 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1033 0.6807 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 2.2450 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 3.4308 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 2.2470 -0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7708 -1.6632 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 3.4447 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 0.5109 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1370 -1.8256 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 -0.7380 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 -4.4654 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 -2.7071 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 1.5107 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 -1.2138 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 -2.1603 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 -1.4269 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 -2.3485 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 -3.8645 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -4.1213 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 0.1266 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 4.3824 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8029 3.2768 -0.3722 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1773 -2.5683 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 4.3975 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 1.3525 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 -2.8054 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0545 -0.8594 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -5.2607 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 -4.3098 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -4.8142 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 -1.7599 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -2.5045 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 -3.4144 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9214 1.5959 -1.7434 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3333 1.9249 -2.4687 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6232 0.4401 -1.5371 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0465 1.6697 0.6323 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 15 1 0 0 0 0
2 47 1 0 0 0 0
3 5 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 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 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 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 23 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
M ISO 4 32 2 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,2,2-tetradeuterio-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
4.2 InChl
InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/i1D3,14D
4.3 InChlKey
ZIJWCRNUEBJMSQ-CZEVESCESA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C)O
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
