3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
2.3170 1.1929 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -1.1562 -1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -2.0451 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 -1.1052 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -2.1293 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -0.0278 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -1.2494 -0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8707 -1.3769 -0.1079 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1974 -0.0292 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 1.1516 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 0.1713 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 -0.1725 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 0.0848 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 2.3984 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 1.3196 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 2.4833 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 1.3587 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -1.0953 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 0.2263 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -2.1616 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 -1.9916 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9309 1.0246 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4380 0.4042 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 -0.7172 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 -0.1776 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 0.6806 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -1.0888 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 3.3134 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0721 -0.3240 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 -2.9317 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 3.4631 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 2.3211 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0934 0.2505 0.0153 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 7 1 0 0 0 0
2 29 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 18 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 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 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 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,10S)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
4.2 InChl
InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m0/s1
4.3 InChlKey
HKXQUNNSKMWIKJ-WCQYABFASA-N
4.4 Canonical SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C
4.5 lsomeric SMILES
CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)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
