3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
4.1564 2.4678 0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0165 1.1289 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 0.6755 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 3.1347 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 -1.5973 -0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1079 -2.2720 -0.0728 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2217 -1.4695 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 -1.5575 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 -2.3396 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 -3.7584 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 -0.8010 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -0.3044 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 0.5774 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 -1.5906 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 -0.3955 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 0.9150 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 1.1419 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 0.3774 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 -0.9937 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 0.7625 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 2.0729 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9379 1.9967 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5288 2.4521 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4674 -0.6233 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 -0.5866 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 -2.2345 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -0.8952 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 -2.4580 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -2.2441 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 -1.3467 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 -2.5652 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 -3.2824 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -1.7242 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 -4.3307 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -3.9012 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 -4.2059 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 1.1916 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -2.6700 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 -1.3824 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 0.9875 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 -1.5927 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 3.0314 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 2.8865 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 3.0713 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 2.8965 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 -1.0537 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9577 -1.2868 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4947 -0.5052 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1
4.3 InChlKey
QDDILOVMGWUNGD-UONOGXRCSA-N
4.4 Canonical SMILES
CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 南五味子 |
Schisandrae Sphentherae Fructus |
- |
| 肉豆蔻 |
Nutmeg |
Semen Myristicae |
7. 相关靶点
8. 相关疾病
