3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
6.9196 -1.1324 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7899 -1.4001 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 1.2634 0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 -2.1332 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 2.9388 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 2.6285 0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 0.0074 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -0.2654 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 0.7714 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 -1.5873 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 -0.3674 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 0.4788 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -0.8467 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 -1.8797 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 -0.9345 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 -1.1600 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 -0.9124 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 0.9693 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -0.2231 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7357 -0.6160 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 0.7205 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8449 1.5133 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 2.1670 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 -2.4460 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 0.9915 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9092 1.2654 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 -2.9162 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -2.0205 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3108 -2.2034 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 1.6188 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 0.8588 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 2.5548 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0350 -2.0968 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5996 -0.8621 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1250 2.1967 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 3.8764 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 21 1 0 0 0 0
3 35 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 36 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
18 22 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid
4.2 InChl
InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
4.3 InChlKey
IDUUXROOZBOOPH-QHHAFSJGSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)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
