3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.9048 -0.2965 -0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 1.6181 -0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0852 1.8438 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 2.9491 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9974 -1.0427 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 -3.1430 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 -2.4641 -1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.5415 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -3.0674 1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8826 1.0786 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7537 1.8140 0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1456 -0.2918 0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5334 0.9114 -0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8425 -1.0582 0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0539 -2.2733 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 1.3202 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 0.0483 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7104 2.2941 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 0.7188 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.2343 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 1.9957 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.3339 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1102 -0.9163 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9450 1.3360 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -1.9330 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 0.9886 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 2.1887 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 -0.1712 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 0.6934 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 -1.3753 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 1.3459 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 3.5008 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 -1.1573 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -0.7540 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 3.2909 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7895 2.7835 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0457 -3.9478 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -1.2350 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 1.6844 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 0.9112 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 2.1987 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 15 2 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 25 2 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 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
4.3 InChlKey
ARQXEQLMMNGFDU-JHZZJYKESA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=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
