3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
-4.0999 -0.3822 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8374 2.3700 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -2.3927 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 -2.5154 -1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -2.8084 0.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -0.8153 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 1.9278 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 -0.0364 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 1.3566 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 -0.6047 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 -0.2440 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 1.1490 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 2.1427 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 0.1872 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 1.5683 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 -1.0302 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 1.7172 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -0.4559 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 0.9253 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8570 -2.0589 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3675 3.2270 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 2.7998 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1794 -1.0733 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 1.3875 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0370 -1.3502 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 3.3000 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8095 -2.7777 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 -3.4918 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 15 2 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,9-trihydroxyphenazine-1-carboxylic acid
4.2 InChl
InChI=1S/C13H8N2O5/c16-7-3-1-2-5-10(7)15-11-6(14-5)4-8(17)12(18)9(11)13(19)20/h1-4,16-18H,(H,19,20)
4.3 InChlKey
YRALVZSNGOJWCS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=NC3=CC(=C(C(=C3N=C2C(=C1)O)C(=O)O)O)O
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
