3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
0.8167 -2.2445 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 0.6128 -0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -1.6471 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 0.6934 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 -0.3261 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 -0.8586 -0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1323 -0.0536 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5139 1.2027 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -1.0589 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -0.7121 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8496 1.4537 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -0.8078 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 0.4484 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 0.8984 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5007 2.3992 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 0.6019 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 -1.0420 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 -0.3511 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7791 1.9929 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 -2.0419 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 2.4340 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -1.5994 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 -2.5411 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 0.4544 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 0.4745 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1432 2.8598 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 2.8398 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 2.6539 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6268 -0.1112 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 12 2 0 0 0 0
9 20 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C11H14O4/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3
4.3 InChlKey
MPPNCBJETJUYAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)O)O
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
