3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
3.4277 2.5944 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 2.7371 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 1.2365 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 2.2734 0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1599 -1.9341 0.4647 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1350 -2.7167 0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0806 -1.6384 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -2.0037 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -2.6762 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 -4.1553 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 -0.8651 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -0.8574 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 0.5191 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 0.4207 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 -1.5566 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -1.1035 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4514 1.2325 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 1.4799 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6260 -0.8434 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8823 -0.0444 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 0.5512 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 1.2474 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 3.2132 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 2.8894 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -0.9752 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 -2.7992 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 -2.5743 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 -1.0672 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 -1.6802 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -2.7313 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 -2.0172 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4675 -3.5481 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -3.0206 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 -4.1790 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 -4.7313 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -4.6841 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 0.9895 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 0.5406 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -2.6422 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 -2.1060 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -1.3868 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8935 -0.2323 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4478 0.6012 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 3.0931 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 2.9043 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 4.2906 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 3.0674 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 2.6414 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 2.3109 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 3.9453 -0.3533 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 24 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 22 1 0 0 0 0
4 44 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 15 1 0 0 0 0
12 14 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 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
4.3 InChlKey
ADFOLUXMYYCTRR-OKILXGFUSA-N
4.4 Canonical SMILES
CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC
4.5 lsomeric SMILES
C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)CC2=CC(=C(C=C2)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 |
| 大血藤 |
Stem of Sargentgloryvine |
Caulis Sargentodoxae |
| 肉豆蔻 |
Nutmeg |
Semen Myristicae |
7. 相关靶点
8. 相关疾病
