3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
3.2207 1.6790 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 -0.4301 0.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 0.4707 -1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1610 -2.0887 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8720 -3.7965 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9070 1.6404 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 -1.8831 1.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4668 0.5006 -2.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 2.2513 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 -1.1105 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4167 -2.7240 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 -0.1668 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2404 0.2813 -0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8112 -1.6837 -0.4014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9189 -2.4100 0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0885 2.3095 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 -1.8373 0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8251 1.6231 0.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5025 2.2874 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 -2.4662 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 3.7943 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 2.1376 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6876 1.3794 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 0.5138 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 1.4110 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2167 -0.3249 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 0.5781 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 -0.2796 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -1.2438 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 -2.0278 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 1.3962 -3.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 2.2173 3.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4541 -1.9980 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 0.1673 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 0.0272 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5736 -1.9906 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -2.3248 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -2.0114 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 0.5790 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 2.5924 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 3.2194 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 -2.2635 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 -3.5472 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 3.9342 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 4.3749 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 4.2252 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8040 1.1984 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 2.2063 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 2.9217 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 0.1791 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 -1.8139 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -3.8838 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 1.0061 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2064 -2.2921 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 0.5472 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 -1.3013 -2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1312 -2.7191 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 1.6045 -3.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2887 2.3435 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7500 0.9274 -3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 2.9466 4.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 1.2408 3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 2.5331 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 50 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 15 1 0 0 0 0
5 52 1 0 0 0 0
6 18 1 0 0 0 0
6 53 1 0 0 0 0
7 20 1 0 0 0 0
7 54 1 0 0 0 0
8 24 1 0 0 0 0
8 31 1 0 0 0 0
9 25 1 0 0 0 0
9 32 1 0 0 0 0
10 28 1 0 0 0 0
10 33 1 0 0 0 0
11 33 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 33 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C22H30O11/c1-22(2,33-21-19(28)18(27)17(26)14(9-23)32-21)15(24)7-11-12(29-3)8-13-10(20(11)30-4)5-6-16(25)31-13/h5-6,8,14-15,17-19,21,23-24,26-28H,7,9H2,1-4H3/t14-,15+,17-,18+,19-,21+/m1/s1
4.3 InChlKey
YVMUBJPWZKUGBC-OOBAEQHESA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
7. 相关靶点
8. 相关疾病
