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
-0.8731 -0.0360 0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0534 0.4787 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 2.2447 1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 -1.0706 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -2.6173 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 -2.6419 1.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1928 -1.4028 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 -1.0223 -1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 1.9838 -2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 -2.5089 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 0.8502 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1754 2.2531 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.5778 -0.0680 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0262 0.3062 -1.1019 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6306 -1.5083 1.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0396 -2.0165 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9680 -0.8686 0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3228 0.0034 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0919 0.5389 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 3.3006 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 2.7216 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 1.4841 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1797 1.2219 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -0.1172 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8620 1.7047 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 0.1028 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0733 1.0147 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 -0.6203 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -1.7237 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 -1.4771 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 0.9018 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -1.1398 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 0.8238 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 -0.9998 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0174 -2.7880 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 -0.2662 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 -0.5648 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 4.2931 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 3.0899 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 3.3576 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 3.7058 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 2.8207 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8629 2.0635 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 1.8600 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1644 0.9309 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.1204 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 -3.0809 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6873 2.4267 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 -1.9850 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9922 -1.9279 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 1.2082 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 2.7575 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3360 -0.4523 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7340 -2.0180 -0.2874 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 47 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 14 1 0 0 0 0
11 31 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 16 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 48 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
(9R,10R)-10-hydroxy-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-one
4.2 InChl
InChI=1S/C20H24O10/c1-20(2)18(29-19-16(26)15(25)13(23)10(7-21)27-19)14(24)12-9(30-20)5-3-8-4-6-11(22)28-17(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
QAUDHOGPLBDVAX-GZFODPQLSA-N
4.4 Canonical SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)C
4.5 lsomeric SMILES
CC1([C@@H]([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)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 |
| 白花前胡 |
Whiteflower Hogfennel |
Peucedanum praeruptorum |
| 分叉当归 |
Furcate Angelica |
Angelica furcijuga |
7. 相关靶点
8. 相关疾病
