3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
2.5587 1.5183 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1427 0.0327 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4461 -1.3837 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 -2.1420 -0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5520 1.0496 1.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8974 1.9397 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -1.9071 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9294 -2.6113 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1808 0.8267 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 -0.6193 0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2045 -0.8100 -0.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7077 0.8529 0.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0604 0.1822 -0.3228 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4724 1.7263 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 0.3180 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -0.7604 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 -0.3599 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 1.5525 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 0.9744 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 -1.2990 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0253 1.3752 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5398 -0.8946 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 0.4388 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 -1.0187 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -0.7133 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2673 1.1544 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -0.0433 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 1.5433 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 2.7839 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 -1.0373 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -2.2401 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 1.9919 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 2.4011 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 2.4129 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 -1.6247 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0156 -2.7731 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6678 0.0533 1.3020 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 15 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 16 2 0 0 0 0
8 20 1 0 0 0 0
8 36 1 0 0 0 0
9 23 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C14H14O9/c15-5-1-6(16)10-8(2-5)21-4-9(12(10)19)23-14-13(20)11(18)7(17)3-22-14/h1-2,4,7,11,13-18,20H,3H2/t7-,11+,13-,14+/m1/s1
4.3 InChlKey
OZPUECXAPPJJNO-SHNOVCJGSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=COC3=CC(=CC(=C3C2=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
