3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.1128 -1.7437 -0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 2.5676 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 2.7385 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 1.8690 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 -3.1240 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 -2.1478 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 -0.8448 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 -2.6781 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 -0.8520 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 0.3666 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -1.0511 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 -2.0772 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 0.3522 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 1.5708 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 0.2835 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 1.5635 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 1.2676 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 -1.4015 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 0.9173 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3729 -0.4174 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 2.8409 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -1.9939 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 -2.8945 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 -3.6333 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -2.8326 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3348 -1.7894 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 0.3866 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2106 0.3402 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 2.5076 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 0.5158 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 -2.4370 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4202 -0.7043 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 3.4745 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8457 1.4427 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 2.5908 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 2.3612 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 3.9214 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 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
20 32 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)ethyl 4-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C16H16O5/c1-20-15-10-12(4-7-14(15)18)16(19)21-9-8-11-2-5-13(17)6-3-11/h2-7,10,17-18H,8-9H2,1H3
4.3 InChlKey
OFWLQIYIQOGIJW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)OCCC2=CC=C(C=C2)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
