3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
2.8363 0.3283 -0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 1.7225 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 1.5386 2.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 -0.9824 3.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 -1.3904 1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 3.8907 -0.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6735 -2.1097 -1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 1.1975 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 1.7570 0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -1.4467 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -3.0410 -1.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 0.5529 1.7444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5630 -0.1222 2.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3673 1.2437 0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1165 -0.9703 0.9954 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1427 -0.1707 -0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0996 2.3800 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 2.8791 -1.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5810 -1.0311 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 1.3672 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 3.5383 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 1.7950 -1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 0.2244 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 0.5159 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -1.1218 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 -0.4414 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -2.1258 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 -1.7933 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 0.2738 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 -3.5033 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 1.5996 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -3.7973 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 -2.7569 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.1813 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 0.6196 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 2.0760 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 -1.8683 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 0.6708 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 3.3545 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5997 -1.4159 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 -0.4513 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 1.6736 -3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 0.3546 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 1.3702 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 3.2208 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9562 4.2298 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 4.1062 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 2.2509 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 1.0306 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 1.9611 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 -1.6382 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 -2.1035 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 3.4851 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 -2.8042 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0870 -2.5590 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 -0.1284 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 -4.2866 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 2.5072 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -4.8233 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 14 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 13 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 19 1 0 0 0 0
7 54 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
10 25 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 15 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 39 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
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 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 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C22H26O11/c1-22(2,33-21-17(28)16(27)15(26)12(8-23)31-21)13(24)9-30-20-18-11(5-6-29-18)7-10-3-4-14(25)32-19(10)20/h3-7,12-13,15-17,21,23-24,26-28H,8-9H2,1-2H3/t12-,13-,15-,16+,17-,21+/m1/s1
4.3 InChlKey
CDKAMOZNCWECGP-DOKKCILGSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)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
7. 相关靶点
8. 相关疾病
