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
2.8524 3.3137 -0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -2.3595 -0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3159 0.9079 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 -1.8644 0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3643 -1.8559 0.1891 O 0 5 0 0 0 0 0 0 0 0 0 0
4.3619 -2.7484 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 0.3512 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 0.0472 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1140 -1.7509 0.1872 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5738 0.9457 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -0.2745 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 -0.3201 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3906 2.0687 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 -0.4629 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 -1.1309 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 0.9791 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 1.9260 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.6603 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6558 -0.7336 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -0.6696 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0113 0.5202 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 1.3766 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 1.0743 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 -1.1926 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 1.6635 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4266 2.7924 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4335 0.5873 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -1.4055 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 2.3518 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 2.0947 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 1.3246 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 3.9642 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0286 -2.4756 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8568 0.1941 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 32 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 21 1 0 0 0 0
3 34 1 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 23 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
21 22 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2,4-dihydroxy-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
4.2 InChl
InChI=1S/C14H11N3O6/c18-10-2-3-11(13(20)6-10)14(21)16-15-7-8-5-9(17(22)23)1-4-12(8)19/h1-7,18-20H,(H,16,21)/b15-7+
4.3 InChlKey
OXONIXZPWKJHMW-VIZOYTHASA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C=NNC(=O)C2=C(C=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[N+](=O)[O-])/C=N/NC(=O)C2=C(C=C(C=C2)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
