3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-6.3127 1.3280 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3198 1.3258 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 -1.3940 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8719 -1.3973 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 0.5734 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7434 0.5854 0.2299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7399 0.4966 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 0.4933 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 1.7874 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 1.8042 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -0.0069 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 -0.0094 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 0.9015 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 0.8989 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -1.3658 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 -1.3697 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3544 0.4373 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 0.4347 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 -1.8299 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 -1.8338 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6343 -0.9283 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6334 -0.9316 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 -0.3267 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -0.3057 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 -0.1721 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 1.4749 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 -0.1813 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 1.4645 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 1.8739 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 2.7232 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 1.6969 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1405 2.7258 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 1.9477 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 1.6770 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 1.9670 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 1.9639 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 -2.0755 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -2.0804 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8493 -2.8965 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 -2.8995 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1261 0.8340 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9477 2.2240 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8788 -2.3623 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 -0.6375 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 41 1 0 0 0 0
2 18 1 0 0 0 0
2 42 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 23 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 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 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 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 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
4.3 InChlKey
HCZKYJDFEPMADG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
| 愈创木 |
Lignum-vitae |
Guajacum officinale |
7. 相关靶点
8. 相关疾病
