3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-5.1403 -1.9390 -0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1687 0.7027 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1143 -0.1486 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 2.3816 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1104 -3.0746 0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 -2.5425 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 0.1495 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 0.2722 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -0.8573 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 1.0413 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 1.5436 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -0.2609 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 -0.7122 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8167 -0.6647 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 1.9398 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 1.4624 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8150 0.5609 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 1.6888 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8073 0.2337 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 1.1758 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 1.5361 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6793 0.6319 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 -2.2017 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 -2.9191 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 2.4676 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2955 -0.8030 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -0.9833 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9093 -1.5748 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 2.9584 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 2.5380 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 2.6856 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2251 2.2460 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 -0.4455 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3859 1.6500 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6556 0.6024 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8829 -2.6576 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 -3.0177 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4345 -3.8793 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 -3.9769 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
15 29 1 0 0 0 0
16 22 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
4.3 InChlKey
JXFZHMCSCYADIX-XVNBXDOJSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=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
