3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.2975 -0.5183 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 2.0017 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 1.4270 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -0.7202 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 2.2814 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 -2.7985 -1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 1.3989 -0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5998 1.8948 0.7777 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1148 -0.1289 -0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1515 1.4189 0.9703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8066 -0.6962 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 0.0000 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 -2.0943 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -1.8163 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 -2.6129 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 -2.2527 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1161 -1.9651 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 -0.4950 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 0.2576 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.1108 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 1.6161 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 1.4692 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 2.2218 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 1.7072 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 2.9913 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -0.3941 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 1.4972 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1122 -3.6284 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -1.7705 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 -3.3312 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 1.7254 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 1.8190 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1675 -1.6775 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 3.1753 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 -2.4971 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -2.3804 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 -0.2026 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 -0.4634 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 2.2024 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 1.9410 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8229 3.2797 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
4.2 InChl
InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15-,16+/m0/s1
4.3 InChlKey
CWMIROLCTHMEEO-XUWVNRHRSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)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 |
| 鞭叶铁线蕨 |
Walking Maidenhair |
Adiantum caudatum |
| 蚕沙 |
Bombyx Mori L. |
- |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 铁丝七 |
American Maidenhair Fern |
Adiantum pedatum |
| 乌药 |
Combined Spicebush Root |
Radix Linderae |
7. 相关靶点
8. 相关疾病
