3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
2.1028 -0.7849 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 1.0186 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 0.5540 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 -2.4759 -0.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6223 -0.9980 -2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7947 1.3299 -1.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 3.4145 1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 -2.8042 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 1.8461 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3326 -2.0635 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 3.3603 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 -0.8341 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 -0.7506 1.9982 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4599 -0.4006 0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9344 -1.0633 -1.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3331 -0.5846 -1.4771 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4312 0.9401 -1.4222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4568 -1.8337 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 1.4718 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6375 -1.0462 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 0.3398 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 -2.1619 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3891 0.3030 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 2.9967 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 -1.4750 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 1.2790 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 -0.5023 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 0.8627 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0387 -0.8948 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5985 1.4725 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 0.2044 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 -3.3508 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 2.6310 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -0.8238 3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 -0.7701 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 -0.8721 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0972 -1.0484 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.3755 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -2.6862 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -2.1851 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5005 1.1246 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 1.3049 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 0.2545 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1462 0.4071 3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 -2.3283 3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -3.0071 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -2.2115 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 3.3942 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 3.4149 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 2.3302 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -2.6693 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9486 -0.6153 -3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2923 0.9599 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 4.3868 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9087 -0.0534 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 -4.3500 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4846 -3.4389 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 -2.7365 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4283 2.3071 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 3.2974 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3450 4.1109 -0.2860 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 14 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 51 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 24 1 0 0 0 0
7 54 1 0 0 0 0
8 25 1 0 0 0 0
8 32 1 0 0 0 0
9 28 1 0 0 0 0
9 30 1 0 0 0 0
10 29 2 0 0 0 0
11 33 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-(hydroxymethyl)-4-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C22H28O11/c1-22(2,33-21-19(28)18(27)17(26)14(8-24)32-21)15-5-10-12(31-15)6-13-16(20(10)29-3)11(25)4-9(7-23)30-13/h4,6,14-15,17-19,21,23-24,26-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21+/m1/s1
4.3 InChlKey
XATAXBHNGRMKLI-OOBAEQHESA-N
4.4 Canonical SMILES
CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)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
