3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
0.0811 -2.4449 0.8926 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 1.8912 -2.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 0.3799 -0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 -2.2369 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 -1.9956 0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 -0.3230 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -0.2591 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 -1.5611 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -1.5105 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4388 0.2353 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 0.4089 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7387 -1.5964 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 -1.4095 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -2.1812 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -2.0772 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 1.6675 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6749 -0.3864 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 -0.1584 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 2.8188 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1954 -1.4601 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 -3.6839 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2920 -1.1662 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2762 -3.4380 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 2.5765 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 4.1144 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 3.6507 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 5.1885 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 4.9566 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 1.1813 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4577 1.3915 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -3.1327 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7855 -3.0465 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 0.1002 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 0.4038 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9905 -2.0477 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5590 -1.1430 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -0.5755 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4217 -4.1539 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 -4.0326 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 -4.0453 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1083 -1.7452 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -0.3449 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6603 -0.7517 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 -3.8666 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3175 -3.7228 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 -3.8987 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 1.5799 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 4.3189 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 3.4708 3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 6.2055 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 5.7929 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 2 0 0 0 0
10 29 1 0 0 0 0
11 18 2 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,7-bis(dimethylamino)phenothiazin-10-yl]-phenylmethanone
4.2 InChl
InChI=1S/C23H23N3OS/c1-24(2)17-10-12-19-21(14-17)28-22-15-18(25(3)4)11-13-20(22)26(19)23(27)16-8-6-5-7-9-16/h5-15H,1-4H3
4.3 InChlKey
ZKURGBYDCVNWKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(C=C1)N(C3=C(S2)C=C(C=C3)N(C)C)C(=O)C4=CC=CC=C4
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
