3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.2300 1.6002 -1.6751 S 0 0 2 0 0 0 0 0 0 0 0 0
1.4051 3.0842 -1.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 2.0504 1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -0.3451 0.6800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 -3.2346 -0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 -1.5899 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4214 0.3948 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 0.1364 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 -2.7607 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2977 1.3728 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 1.0903 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -2.9969 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6910 0.2331 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 1.0031 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 2.1401 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -0.2650 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 1.9587 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 0.8031 1.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6871 1.6024 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 0.2525 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 1.1882 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 -0.2120 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -4.6350 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -2.8708 -2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -1.4898 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 -1.8909 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -3.6652 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 -2.6458 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 -3.8259 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -2.1118 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -0.4538 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 2.8781 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8383 -0.9677 2.2963 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4872 2.5619 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 0.4709 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 2.3218 -1.2149 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0824 -0.0733 2.1436 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.5911 0.4016 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2253 0.1314 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 -0.3358 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 -1.1889 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 -4.9095 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 -4.8003 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -5.3238 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 -3.4517 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -3.0302 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -1.8061 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6541 1.8850 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
3 18 1 0 0 0 0
3 48 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
11 19 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
M ISO 4 33 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
1-[6,7,8,9-tetradeuterio-10-[3-(dimethylamino)propyl]-5-oxophenothiazin-2-yl]ethanol
4.2 InChl
InChI=1S/C19H24N2O2S/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)24(19)23/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/i4D,5D,7D,8D
4.3 InChlKey
PMRKLUFRQDNKCL-YBNXMSKUSA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCN(C)C)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])N(C3=C(S2=O)C=CC(=C3)C(C)O)CCCN(C)C)[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
