3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
6.5534 -0.7844 0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -2.5373 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6946 1.8919 0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 1.8832 -0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 2.2992 0.7045 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3011 1.9008 -1.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -0.3248 0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 1.5637 -0.2752 N 0 3 0 0 0 0 0 0 0 0 0 0
0.1850 -0.0588 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 -1.0059 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 0.3539 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 0.3046 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 0.2216 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -2.1503 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1911 -0.8399 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 1.3043 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 -0.9370 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5683 -2.0673 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -1.2775 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 0.9639 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 0.7168 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -0.3270 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -1.0938 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 1.1223 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -3.1140 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 2.3129 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1623 -1.6883 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1549 -2.9674 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -0.5991 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 -2.0948 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 -1.2771 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9100 -1.6745 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 -3.0634 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5779 1.4856 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 32 1 0 0 0 0
2 19 1 0 0 0 0
2 33 1 0 0 0 0
3 20 1 0 0 0 0
3 34 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
9 23 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
4.2 InChl
InChI=1S/C14H11N3O6/c18-10-4-9(5-11(19)6-10)14(21)16-15-7-8-1-2-13(20)12(3-8)17(22)23/h1-7,18-20H,(H,16,21)/b15-7+
4.3 InChlKey
MCGROFKAAXXTBN-VIZOYTHASA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=NNC(=O)C2=CC(=CC(=C2)O)O)[N+](=O)[O-])O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=N/NC(=O)C2=CC(=CC(=C2)O)O)[N+](=O)[O-])O
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
