3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-1.6248 1.0626 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 -2.5549 -0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -2.3498 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 0.0559 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 3.5314 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 2.1899 -0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -3.7840 -0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 1.9397 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -0.5612 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 -1.3362 0.2810 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0513 -0.1379 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1897 -1.3454 0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7944 0.0085 0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0202 1.1621 -0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4319 -0.2091 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -1.4734 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 2.5185 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 0.9363 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -2.7041 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 -1.5875 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 0.8204 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 -0.4386 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 2.7645 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 2.0966 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 -0.6044 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -1.3264 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 -0.1831 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 -1.6138 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 0.1125 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 1.1458 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3637 2.6189 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 2.6836 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 -2.3156 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1671 -0.0348 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -2.5627 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 3.3900 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 2.1770 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 2.8346 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 3.7738 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 1.7529 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 1.5728 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 3.1638 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1202 -1.4787 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4065 -0.6839 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 0.3106 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 19 2 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 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 15 1 0 0 0 0
11 27 1 0 0 0 0
12 13 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 17 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,4aR,10bS)-3,4-dihydroxy-2-(hydroxymethyl)-8,9,10-trimethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
4.2 InChl
InChI=1S/C16H20O9/c1-21-7-4-6-9(13(23-3)12(7)22-2)14-15(25-16(6)20)11(19)10(18)8(5-17)24-14/h4,8,10-11,14-15,17-19H,5H2,1-3H3/t8-,10-,11+,14+,15-/m1/s1
4.3 InChlKey
RGHGUQJYNLPWPT-MUVVKYGDSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C3C(C(C(C(O3)CO)O)O)OC(=O)C2=C1)OC)OC
4.5 lsomeric SMILES
COC1=C(C(=C2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C2=C1)OC)OC
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
