3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
2.1680 -0.9275 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 2.4912 0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0173 2.1391 1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5562 0.4308 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 -2.8248 -1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 1.7393 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 -1.9422 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -1.1865 0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 2.0698 -1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9722 1.2434 0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4694 1.4785 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4068 0.2837 -0.3147 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2182 0.1590 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5339 -0.7093 -0.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0346 -0.0897 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1985 -2.0764 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 0.6669 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -1.1945 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 0.3110 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6419 -1.5467 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -0.7917 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 1.0895 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 0.6226 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 -0.4550 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3619 -0.9807 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 0.8627 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 2.1439 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 0.7372 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 -0.3694 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 -0.2265 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 -2.6345 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2459 -1.9916 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 2.8403 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 2.9631 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 0.8908 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 -2.4072 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 -2.8905 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 2.1830 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 -1.4666 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7190 1.1731 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4685 -0.9678 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4799 -2.0125 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1786 -0.3878 0.2483 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 10 1 0 0 0 0
2 33 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 16 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1
4.3 InChlKey
XTZWWMZDVUKEDJ-SPEJKDPOSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 |
| 鸡骨草 |
Canton Love-pea Vine |
Herba Abri |
| 全能花 |
Twoflower Pancratium |
Pancratium biflorum |
7. 相关靶点
8. 相关疾病
