3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.2400 0.4252 0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 -0.7468 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -1.7068 0.6714 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 2.8410 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 1.4770 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 2.6803 -1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4448 0.3253 -1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 1.1862 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 -3.1663 -0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1308 2.6118 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 -0.1827 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 -0.6297 1.6481 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6623 0.4466 0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0483 1.6736 -0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6008 0.4765 1.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5470 1.6921 -0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0205 0.3402 -1.2282 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5331 -0.7995 -0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5229 -0.3468 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -1.3721 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 0.8713 2.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 -1.5631 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8935 -2.1654 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 -0.0566 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 -2.5093 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4267 -0.9899 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -2.2176 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 -0.6533 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6099 1.5297 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 0.5289 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 -1.0706 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 0.5740 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 1.7072 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 0.9402 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 1.9849 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6569 0.2013 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -0.7283 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3514 -1.9419 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 -2.0790 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7732 -1.1219 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 0.5132 3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 1.8078 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 1.1365 3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 -2.3145 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9763 -2.2860 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 2.8350 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 -3.4537 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 2.0951 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 2.4573 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7774 0.4341 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2988 -2.9537 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -4.0263 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 -1.3739 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2727 0.7877 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 15 1 0 0 0 0
5 48 1 0 0 0 0
6 16 1 0 0 0 0
6 49 1 0 0 0 0
7 17 1 0 0 0 0
7 50 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
9 23 1 0 0 0 0
9 52 1 0 0 0 0
10 29 2 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
4.2 InChl
InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1
4.3 InChlKey
ALEQYOXVXJKFOM-KTZZUYPUSA-N
4.4 Canonical SMILES
CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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 |
| 汤姆逊独活 |
Thomson Cowparsnip |
Heracleum thomsoni |
7. 相关靶点
8. 相关疾病
