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
-0.5786 2.0939 1.4796 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 0.0605 -0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 -0.0252 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.9733 1.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -2.4741 -0.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3423 -1.2939 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -2.9138 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -3.6740 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 0.4659 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 0.6446 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 1.4463 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 1.6426 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 0.0277 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 0.3731 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 -2.0761 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -2.2119 2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 1.9350 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 2.3088 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 0.5205 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 1.0417 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 1.4726 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 2.0082 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6972 0.6009 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -2.2092 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 -1.2032 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 -1.5942 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -2.9923 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -3.9249 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 -4.0579 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -3.3933 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 -4.4884 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.7042 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -0.3174 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 -3.0786 2.4333 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -1.3534 2.8551 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2982 -1.8329 1.2928 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -1.4883 3.3045 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2494 -3.2182 2.9177 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8350 -2.0734 2.1008 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1524 2.6834 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 3.0718 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7052 0.8136 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2324 1.8979 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 2.5313 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 1.6773 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 0.3555 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5316 0.1237 -0.8104 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 19 1 0 0 0 0
2 23 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 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
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
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 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
3-(2-methoxyphenothiazin-10-yl)-2-methyl-N,N-bis(trideuteriomethyl)propan-1-amine
4.2 InChl
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/i2D3,3D3
4.3 InChlKey
VRQVVMDWGGWHTJ-XERRXZQWSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC(C)CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)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
