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
-0.8838 1.9389 1.8208 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 0.9053 -1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 0.2141 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -3.6722 0.9903 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 -2.1599 -0.9838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4611 -0.9204 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -2.5812 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -3.3452 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 0.7758 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 0.7028 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 1.5955 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 1.5153 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 0.5734 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 0.4325 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6604 -4.0295 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -3.3051 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7964 2.1560 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 2.0034 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 1.1367 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 0.9243 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 1.9262 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 1.7077 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 1.5055 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 -1.9050 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 -0.6379 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -1.2750 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 -2.8907 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 -1.7247 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -4.1903 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 -3.0519 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 -3.6968 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -0.0124 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 -0.1118 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 -3.2024 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 -4.8917 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 -4.3252 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -3.3257 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -4.0423 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -2.3247 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 2.7791 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 2.6218 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0702 0.7047 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 2.3930 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 2.0934 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5962 1.1235 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3314 2.5990 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 1.2164 -1.0880 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
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-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/t14-/m1/s1
4.3 InChlKey
VRQVVMDWGGWHTJ-CQSZACIVSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C
4.5 lsomeric SMILES
C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C
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
