3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-2.1082 -1.2586 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 0.1710 1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 -0.2755 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9861 -2.4732 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 2.6172 -0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 0.5488 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 -0.4529 0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5321 0.6130 0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8538 -0.0999 0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6724 0.1044 -0.6461 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1827 0.2260 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 -1.4202 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7294 0.6073 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 1.4807 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 -0.9352 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -0.8439 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 1.5809 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 0.4152 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 -2.0177 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 -1.8826 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 -0.5604 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 3.8556 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 1.7015 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 0.6246 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 1.5995 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 0.7211 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6567 0.0471 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 -1.9190 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -0.7960 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 -0.7573 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3198 2.5180 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -3.0001 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 -2.7541 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 4.6516 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0709 4.0253 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 3.9376 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 29 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 12 2 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2R,3S,4S)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3/t12-,13+,15+/m1/s1
4.3 InChlKey
XSUHWPFITUMCFA-IPYPFGDCSA-N
4.4 Canonical SMILES
CC1(C(C(OC1=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)O)O
4.5 lsomeric SMILES
C[C@@]1([C@H]([C@H](OC1=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)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
