3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
2.8090 1.2838 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9443 2.3950 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -2.3915 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 -0.0463 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 -0.8272 0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 0.1460 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 0.1577 -0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7937 0.0950 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -1.1353 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 1.2792 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 0.2877 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 1.2318 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 -1.1829 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 0.0006 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 2.9558 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -3.5526 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -0.6967 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 1.0472 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.7043 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 -0.7549 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7838 -2.0189 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 2.2404 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2614 0.3069 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 1.2151 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 1.2640 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6792 -0.6808 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 2.2632 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 3.8737 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 3.2054 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 -3.6113 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -3.6222 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 -4.4222 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 -1.7343 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 -0.1816 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 -0.6555 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
4.2 InChl
InChI=1S/C12H18O5/c1-15-10-5-8(4-9(14)7-13)6-11(16-2)12(10)17-3/h5-6,9,13-14H,4,7H2,1-3H3
4.3 InChlKey
SNDFRVPKIVPGED-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CC(CO)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
