3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.6892 -3.0346 0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 0.6745 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 -1.5582 1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 1.6889 -0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 0.4230 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 3.8905 -1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 -3.0336 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 -1.7071 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4373 -0.5142 -0.6274 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9583 -0.6363 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 -1.8768 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 -3.3381 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 -4.2028 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 0.4444 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7131 -2.0032 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.3282 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -0.9051 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 0.8425 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0186 1.4924 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 2.8167 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 2.6589 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 1.6169 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 2.6402 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 1.3430 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5402 1.9500 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -1.7572 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 -0.4906 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 -4.3053 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -2.6022 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 -3.3666 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -4.2791 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 -4.0989 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 -5.1537 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 -2.9647 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 -0.7251 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 -1.0301 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0174 1.3978 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 3.5294 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 3.3867 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 3.1907 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 2.1543 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 0.5868 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1057 1.1542 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 2.5880 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 2.5442 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17-/m1/s1
4.3 InChlKey
QPLSCFLMIOADPA-AVTSYZAUSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白花前胡 |
Whiteflower Hogfennel |
Peucedanum praeruptorum |
| 分叉当归 |
Furcate Angelica |
Angelica furcijuga |
| 前胡 |
root of Grand Hogfennel |
radix Peucedani |
| 西洋梨 |
Common Pear |
Pyrus communis |
7. 相关靶点
8. 相关疾病
