3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
2.9085 3.0859 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 2.3657 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -2.8222 -0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 2.0002 0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6631 -0.2328 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 0.1862 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 0.4414 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1125 -0.8008 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 0.1617 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 0.8661 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -0.4325 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 1.4641 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 1.8126 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5409 -2.1032 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4157 -0.2067 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -2.4518 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8235 -1.5052 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9424 1.2107 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 -0.5045 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -1.6253 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 0.7116 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 0.8068 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7059 -1.5300 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3051 -0.3140 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -0.5840 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 -1.1773 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3615 2.2101 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 -2.8598 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1645 0.5166 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -3.4626 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8719 -1.7772 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 1.5950 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -0.7496 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -2.4034 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 -1.5661 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 3.5985 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4528 -3.4795 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3888 2.6612 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0439 -1.1036 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 36 1 0 0 0 0
2 18 2 0 0 0 0
3 20 1 0 0 0 0
3 37 1 0 0 0 0
4 22 1 0 0 0 0
4 38 1 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-N-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
4.2 InChl
InChI=1S/C18H14N2O5/c21-14-8-17(24)16(23)7-12(14)9-19-20-18(25)13-5-10-3-1-2-4-11(10)6-15(13)22/h1-9,21-24H,(H,20,25)/b19-9+
4.3 InChlKey
UAXHPUSKEWEOAP-DJKKODMXSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)NN=CC3=CC(=C(C=C3O)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3O)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
