3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.3076 -0.4907 1.2436 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 -0.8360 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 0.1591 -0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 0.9119 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 0.1334 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6228 0.5054 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -1.2091 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 1.2061 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -1.6263 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 1.0108 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 0.4115 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -2.1995 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 2.4581 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 0.7186 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 0.5352 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -2.9821 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 2.0385 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -3.5442 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 3.4727 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -3.9357 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 3.2621 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -0.9406 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7563 1.5795 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 0.0687 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 -0.1221 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 0.0658 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 1.4803 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -1.9587 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 2.6826 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 -0.3411 -1.2375 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3807 1.1995 -1.0336 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8246 1.1977 -1.7959 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7032 0.9991 1.2056 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8808 -0.5481 1.4377 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4140 0.9121 2.3578 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5654 -3.3118 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8482 1.8995 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -4.2809 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2586 4.4198 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 -4.9799 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 4.0476 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 9 1 0 0 0 0
1 10 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 5 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
M ISO 6 30 2 31 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
1-(5-oxophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-2-amine
4.2 InChl
InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/i2D3,3D3
4.3 InChlKey
OWTCLFIFAFHQIX-XERRXZQWSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)N(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C(C)CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)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
