3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.9619 -0.4328 0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -3.5584 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6772 -2.1203 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 1.6877 0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3070 0.7797 -0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 -1.7521 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 3.7763 -0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 -3.4761 0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 1.0852 2.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 1.0876 -2.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0657 -0.8629 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0025 0.9272 -0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -2.3842 -0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4764 -1.4846 -0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9697 -1.6556 -0.3749 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3562 -0.1106 0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9610 0.4815 -0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7864 -2.4903 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 2.2731 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -2.3572 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3833 3.1769 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 1.9005 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 -1.4995 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 3.6390 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 2.5572 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 3.4346 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 -1.5887 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 -0.6041 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 0.2131 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9619 -0.7717 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 0.1294 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -2.7021 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 -1.3839 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 -1.4221 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5990 -0.1787 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.7174 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -2.6938 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 -3.4379 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -3.2868 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 -2.9942 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 0.8574 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 4.7312 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 3.2390 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 3.3339 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 2.3143 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 3.9688 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -2.2884 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -0.5366 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 1.0101 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -1.5374 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 0.7306 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 29 1 0 0 0 0
10 49 1 0 0 0 0
11 30 1 0 0 0 0
11 50 1 0 0 0 0
12 31 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C19H20O12/c1-7-17(9(20)2-3-28-7)31-19-16(26)15(25)14(24)12(30-19)6-29-18(27)8-4-10(21)13(23)11(22)5-8/h2-5,12,14-16,19,21-26H,6H2,1H3/t12-,14-,15+,16-,19+/m1/s1
4.3 InChlKey
KJEHWCNZDXNILH-YLUTUWDDSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)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
