3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-0.2855 -2.5055 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -0.6450 1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -4.4877 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -5.3839 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -1.5585 1.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 -3.3767 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4492 2.0387 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3552 -1.3518 1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9021 -0.9348 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 4.0165 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 1.4550 -2.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 2.9469 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 3.2276 -0.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 -3.6238 0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1566 -4.4330 -0.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8944 -2.4343 1.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1132 -3.5167 -0.7681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7903 -1.6442 0.5248 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1393 -4.2861 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 0.1115 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 1.2380 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 -0.3351 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 0.5117 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 1.7589 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 1.6595 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4824 0.1753 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 1.3596 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 2.6519 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 2.4804 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 0.9975 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 2.1478 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 3.1452 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 1.8529 -1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 2.7457 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 3.4559 2.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 0.5405 -3.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 -3.2917 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 -4.9884 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5557 -2.7776 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 -3.0290 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -1.1679 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 -4.7506 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 -5.0594 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -4.7844 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -6.0371 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 -0.7982 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 -2.6894 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 0.6744 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 2.9691 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 3.3757 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5073 0.7430 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 -1.4323 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5967 3.6962 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 2.8413 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 4.2751 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9129 2.8839 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 2.8149 3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 0.9820 -3.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -0.4155 -2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 0.3297 -4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 22 2 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
10 32 1 0 0 0 0
10 35 1 0 0 0 0
11 33 1 0 0 0 0
11 36 1 0 0 0 0
12 31 1 0 0 0 0
12 53 1 0 0 0 0
13 34 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
27 33 1 0 0 0 0
27 48 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
4.3 InChlKey
JMFWYRWPJVEZPV-AVGVHVDKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 |
| 骆驼刺 |
Manaplant Alhagi Sweet Secretion |
Alhagi pseudalhagi |
7. 相关靶点
8. 相关疾病
