3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
0.1234 -3.1227 0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 -1.6085 -0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 1.3915 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 2.7567 -0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 -0.7345 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 0.4439 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 -1.9617 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 0.3919 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -0.6569 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 1.0768 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -2.0136 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 0.5750 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 -0.8368 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 2.3160 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 0.3637 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 1.6191 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 1.4056 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 1.1106 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -2.9643 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -0.9231 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 2.0739 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 2.7785 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 3.0553 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 -0.0174 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 -0.4545 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 1.0519 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 -3.8687 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7049 2.2250 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 27 1 0 0 0 0
2 9 2 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-(3-methylbut-2-enoyl)benzoic acid
4.2 InChl
InChI=1S/C12H12O4/c1-7(2)5-11(14)9-6-8(12(15)16)3-4-10(9)13/h3-6,13H,1-2H3,(H,15,16)
4.3 InChlKey
KKTUVLDFZYQTIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC(=O)C1=C(C=CC(=C1)C(=O)O)O)C
4.5 lsomeric SMILES
-
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
