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
7.1850 -1.0966 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 2.2507 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -2.9050 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3334 -2.4639 -0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4963 0.1061 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 0.3726 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 -0.6680 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 1.6926 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 0.5029 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 -0.3816 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 1.9791 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5995 0.9419 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 1.0638 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 1.0305 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 -0.8333 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 1.3016 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 0.3472 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -1.3707 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7248 0.7641 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9296 -0.5721 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 -2.0617 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 2.5542 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 -0.8770 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 -1.1651 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0097 3.0092 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6623 1.1655 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 2.1495 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -1.4875 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 2.3448 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 -0.7346 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9951 -2.4119 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5638 1.3910 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 -2.0313 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9892 -3.8406 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 33 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 34 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 10 2 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7+
4.3 InChlKey
INBHLTYBRKASIZ-JXMROGBWSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)/C=C/C2=CC=C(C=C2)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
