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
-2.2127 1.4615 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 -1.9334 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 -0.7097 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 -1.0016 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 -2.1053 0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 0.2480 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -0.9342 0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8697 -1.1515 0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1437 0.1585 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 1.3627 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 -0.0285 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 0.5520 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 0.2133 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 2.5769 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 1.4140 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2347 2.6033 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 -3.3048 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 1.3921 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3671 -1.0499 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0692 0.2368 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9528 -1.8217 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 -1.6804 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 0.8031 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -0.1156 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 -0.9443 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 1.3796 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0334 -0.3204 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3511 0.8760 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 3.5113 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -1.5148 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 3.5581 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 -3.8642 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 -3.4919 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 -3.6855 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 2.3281 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 0.2156 -0.0307 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,10S)-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+/m0/s1
4.3 InChlKey
MDDPVXHWOABQJQ-UONOGXRCSA-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
