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
2.1030 0.8653 -1.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -1.5449 1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 1.2450 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 2.3927 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 -2.7466 -0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 -0.4276 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 0.6937 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 -0.2482 0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7304 0.4684 0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6995 -0.3184 -0.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1979 -0.3507 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 1.3701 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 -0.4352 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -1.5675 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 0.8544 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 0.8454 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -1.5857 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 -0.3769 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 2.0677 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 2.0112 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 0.7293 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 -3.9416 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8856 0.3235 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -1.1732 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 0.1631 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 -1.0712 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 -1.0719 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 1.8045 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 -1.4397 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 1.7085 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 -2.4894 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 3.0217 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 2.9193 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0953 -4.0715 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 -3.9931 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 -4.7807 -0.5058 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,3R,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-NFAWXSAZSA-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
