3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-6.6424 1.0100 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 -3.0524 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 2.1894 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5246 -0.9767 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -2.5646 -0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 0.0233 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 0.2574 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -0.8048 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0271 1.5669 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 -0.5510 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 0.7618 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 1.8208 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 0.5327 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 0.9714 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 1.0624 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 0.3194 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 -0.7981 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 1.3568 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 -2.1878 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 -1.3053 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 0.8498 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 -0.4814 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 2.4433 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 -1.3571 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -0.9536 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 2.8477 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 2.1467 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 -0.7621 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 -1.4710 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 2.3965 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 -2.3428 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8449 1.4962 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7846 1.9707 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 -3.9807 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5030 -1.9121 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 33 1 0 0 0 0
2 19 1 0 0 0 0
2 34 1 0 0 0 0
3 14 2 0 0 0 0
4 22 1 0 0 0 0
4 35 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+
4.3 InChlKey
QGUMNWHANDITDB-FPYGCLRLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O
4.5 lsomeric SMILES
C1=CC(=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
