3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-0.1075 0.4360 1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 -0.8894 -1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -1.9142 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 0.3162 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -1.4142 -0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 1.0232 3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -1.0368 2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 0.9753 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 0.1064 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 0.7021 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 0.3465 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 2.7399 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 2.1721 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 0.9145 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 -0.8242 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7116 0.3673 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 2.1112 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -0.5632 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 1.6995 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 -1.1589 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 4.0189 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 -0.9054 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -3.1978 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 -1.8479 -2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 -4.1772 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 2.6729 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 0.8250 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 2.5479 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6760 2.4295 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 2.2576 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -1.8878 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 3.8151 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 4.5762 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6443 4.6696 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -3.1191 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -3.5389 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -0.4977 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -2.0294 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 1.7012 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 -2.8229 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3134 -1.4817 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9205 -1.9874 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -4.2506 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 -3.8377 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 -5.1712 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
7 22 2 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
12 21 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoate
4.2 InChl
InChI=1S/C18H20O7/c1-4-24-18(22)16-13(20)5-10(2)6-15(16)25-17-11(9-19)7-12(23-3)8-14(17)21/h5-8,19-21H,4,9H2,1-3H3
4.3 InChlKey
LYPLPPVMFXONSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C=C(C=C1OC2=C(C=C(C=C2O)OC)CO)C)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
