3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.7944 2.0995 1.4761 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 -0.0120 -0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -2.0005 1.4649 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 0.0685 -0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 -2.4243 -0.5545 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1791 -1.2799 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 -2.9338 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 -3.5938 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 0.5658 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 0.5702 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 1.5518 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 1.5566 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 0.2120 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 0.2206 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 -2.1929 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -2.1627 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 2.1270 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 2.1362 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2868 0.7903 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 0.8034 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1820 1.7464 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 1.7597 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5744 0.3920 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 -2.0955 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -1.6479 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 -1.1485 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -3.0801 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -3.9268 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2210 -4.3785 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 -3.2602 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -4.0367 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 -0.5193 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 -0.4671 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -3.2051 2.3697 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -1.4762 2.7799 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -2.0073 1.1927 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3486 -1.4441 3.3443 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1704 -3.1691 2.9751 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8710 -1.9564 2.2014 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8619 2.8797 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 2.8899 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6400 0.5168 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 2.2061 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1826 2.2163 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 23 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 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 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
M ISO 6 34 2 35 2 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
10-[3-[bis(trideuteriomethyl)amino]-2-methylpropyl]phenothiazine-2-carbonitrile
4.2 InChl
InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/i2D3,3D3
4.3 InChlKey
SLFGIOIONGJGRT-XERRXZQWSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C#N)CN(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC(C)CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C#N)C([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
