3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.2874 0.8581 -0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6973 -2.6914 -0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -2.6763 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -1.7166 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 3.0335 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 0.6447 2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9492 0.7433 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -1.5630 0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4162 -0.3112 -0.6455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5171 -1.8037 -0.0809 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2971 -0.5176 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 0.7204 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 -0.0282 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6988 -0.5393 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 1.9105 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.1821 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 0.0198 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 0.6492 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 1.8740 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7864 0.4419 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0876 0.2795 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 0.4905 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -1.4746 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 -0.4477 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 -2.3017 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 2.8647 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3803 -3.4738 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 0.1565 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -0.1428 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 -3.1323 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 0.6285 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 0.3160 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 -1.5304 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8613 3.7839 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 0.5725 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 0.8639 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
4.2 InChl
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1
4.3 InChlKey
SBZWTSHAFILOTE-QLFBSQMISA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O)O)O)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 |
| 荷叶 |
Lotus leaf |
Folium Nelumbinis |
| 麻黄 |
Ephedra |
Herba Ephedrae |
7. 相关靶点
8. 相关疾病
