3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-1.6210 -2.1022 0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 -0.8526 -0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 1.8587 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 0.6066 -1.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 2.1129 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 2.1492 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 1.3196 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 0.8021 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -0.0365 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 1.9619 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -0.7693 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 1.2292 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -0.1364 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 0.0894 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 0.2572 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 -1.1680 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0423 -1.0003 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -1.7129 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 -2.6709 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 -1.9376 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 3.1407 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 1.6967 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 2.7623 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 2.6832 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -0.4715 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 3.0251 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 0.8000 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 -1.7346 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -1.4251 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 -2.6923 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1820 1.2017 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6388 -0.0334 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -2.2440 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 -2.6036 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 -3.7366 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 -2.8741 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5129 -1.7824 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -2.0151 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(2-hydroxyphenyl)ethyl]-2,3-dimethoxyphenol
4.2 InChl
InChI=1S/C16H18O4/c1-19-15-10-11(9-14(18)16(15)20-2)7-8-12-5-3-4-6-13(12)17/h3-6,9-10,17-18H,7-8H2,1-2H3
4.3 InChlKey
UKTGWJQYLXXLOG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)O)CCC2=CC=CC=C2O
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
