3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-1.2940 0.8881 0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 0.8061 -1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -0.4892 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 0.9005 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 0.8517 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 1.5574 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 -1.1461 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 -0.4403 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 1.5571 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 2.9489 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 2.9489 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 3.6487 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 -2.5376 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 -1.1457 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -3.2373 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 -2.5375 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -0.1739 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 0.5484 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.5932 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -0.4344 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 -1.2730 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 -1.1141 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 -1.5333 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 3.5089 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 3.4875 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0133 4.7331 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -3.0975 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5452 -0.6075 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 -4.3216 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -3.0686 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -0.4004 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 -0.1271 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -1.5996 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 -1.3175 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5225 -2.0626 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenazin-1-yl benzoate
4.2 InChl
InChI=1S/C19H12N2O2/c22-19(13-7-2-1-3-8-13)23-17-12-6-11-16-18(17)21-15-10-5-4-9-14(15)20-16/h1-12H
4.3 InChlKey
MPSUMOCGVNEKKU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=CC3=NC4=CC=CC=C4N=C32
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
