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
2.3549 -1.1805 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 1.2515 1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 2.4122 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 1.0529 -0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 2.0320 -0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 0.0086 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 1.2756 0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9060 1.3616 -0.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2216 0.0295 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -1.1413 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4796 -0.1289 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 0.0147 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 -0.1062 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 -2.3830 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 -1.3395 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 -2.4825 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 -1.4022 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3579 1.0210 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 -0.2954 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 2.1761 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 1.6288 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 -1.0217 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -0.2579 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 0.7439 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 0.8932 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 -0.0006 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -0.8835 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 -3.2839 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 2.0501 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 3.2359 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 -3.4585 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 -2.3622 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -0.3383 -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 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,10R)-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-/m1/s1
4.3 InChlKey
HKXQUNNSKMWIKJ-DGCLKSJQSA-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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 梨花酒 |
Japanese Tachibana |
Citrus tachibana |
7. 相关靶点
8. 相关疾病
