3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-4.6486 -2.4476 -0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -1.8615 1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 -1.0057 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 -0.3519 -0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3649 1.6141 0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 1.4791 -2.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 1.2084 0.8362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7687 1.3729 0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6743 1.3839 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 0.3003 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 2.1472 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 2.7875 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0343 0.7448 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 0.1254 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -0.5676 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 -0.7959 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 1.4816 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6102 0.8895 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 -1.1584 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7342 -0.9576 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 0.8906 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 0.7276 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5319 -0.4294 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 -0.1959 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -3.4670 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5949 -1.3922 2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6519 -0.8753 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4245 -1.6468 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 0.1837 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 1.2668 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 2.4487 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 0.9517 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 0.5273 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -0.6678 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 3.1777 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 2.1532 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 1.8147 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 2.9673 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 2.9439 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 3.5594 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 -1.1386 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -1.3891 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 2.5122 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 1.6035 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 2.5047 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 2.0625 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 -4.4360 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 -3.3500 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 -3.4424 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0243 -2.2237 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 -1.0449 3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3334 -0.5860 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2287 -1.3455 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5869 -1.3832 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8692 0.1790 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6013 -2.2053 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 -2.2110 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3860 -1.5175 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 45 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
4.2 InChl
InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+
4.3 InChlKey
RLRKIWSBYUZHIJ-OKILXGFUSA-N
4.4 Canonical SMILES
CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)CC2=CC(=C(C(=C2)OC)OC)O
4.5 lsomeric SMILES
C[C@H](CC1=CC(=C(C(=C1)OC)OC)O)[C@@H](C)CC2=CC(=C(C(=C2)OC)OC)O
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 |
| 剑麻 |
Sisal Hemp-plant |
Agave sisalana |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
