3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
2.2611 0.9023 -0.6875 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 0.8557 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 1.4531 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 -0.3073 0.5065 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 -1.3144 -0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -0.9357 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 -0.6542 -0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8723 -1.1699 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 1.1072 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 -0.7437 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 1.7992 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -1.1611 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8432 -2.4982 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2601 1.9120 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 -1.5709 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 3.1957 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6966 -1.0139 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 -0.8997 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 -3.3412 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 3.3109 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -2.8783 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 3.9523 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -0.5900 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -2.0226 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 0.4216 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 -2.2557 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -0.8226 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 -0.7823 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 -2.9293 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 1.4861 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1515 -1.2082 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 3.6983 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 0.0621 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4168 -1.5166 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 -1.4012 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 -1.3701 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 0.1887 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3745 -1.2427 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -4.3563 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 3.8954 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 -3.5309 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 5.0363 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 26 1 0 0 0 0
12 27 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 20 1 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 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 22 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5,5-dioxophenothiazin-10-yl)-N,N-dimethylpropan-2-amine
4.2 InChl
InChI=1S/C17H20N2O2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)22(20,21)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
4.3 InChlKey
FDXKCOBAFGSMDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31)N(C)C
4.5 lsomeric SMILES
-
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
