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
2.2792 -1.4357 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 2.2188 0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 0.9926 1.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.9295 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0057 1.9716 -0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 -0.2687 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 1.0186 0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9093 1.1496 -0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1842 -0.1607 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 -1.3542 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0573 -0.2657 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 -0.4501 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -0.2531 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -2.5760 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -1.4663 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 -2.6326 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 3.4821 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -1.4843 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 0.9404 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -0.3559 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 1.8878 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 1.3794 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -0.2578 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 0.5988 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 -1.1765 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 0.4031 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -0.5785 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8909 -1.3579 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -3.4948 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 0.1891 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 -3.5938 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 3.6820 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 3.5626 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 4.2503 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -2.4289 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1166 -0.3652 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,10R)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
4.2 InChl
InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14-/m1/s1
4.3 InChlKey
MDDPVXHWOABQJQ-ZIAGYGMSSA-N
4.4 Canonical SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)O)C
4.5 lsomeric SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)O)C
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
