3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
2.7053 -0.1957 0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -3.3155 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 -1.6705 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 1.9966 0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9451 1.1659 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 -1.6947 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 3.8316 -0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 -3.4251 0.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 1.4131 2.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 2.1469 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8711 0.7910 -0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 -2.0903 -0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2639 -1.1466 -0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7780 -1.4656 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0675 0.2608 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6324 0.7463 -0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6626 -2.3377 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 2.4928 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 -2.3507 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 2.1434 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 3.2982 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 -1.5328 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 2.7250 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 3.5127 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 -1.9631 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -1.2362 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 0.1225 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5504 -1.9258 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 0.8107 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7369 -1.2377 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7058 0.1305 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 -2.3246 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 -1.1195 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 -1.3198 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3367 0.2857 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4342 0.8991 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 -3.3241 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 -2.4569 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1064 -3.1185 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6011 -2.5684 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 1.1577 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 3.6164 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6980 -0.6093 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 2.4986 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 3.9824 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 -2.9120 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 0.6907 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -2.9920 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6786 -1.7800 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3551 2.4581 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6099 0.1607 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 29 1 0 0 0 0
10 50 1 0 0 0 0
11 31 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C20H20O11/c21-11-3-1-10(7-13(11)23)2-4-16(24)29-9-15-17(25)18(26)19(27)20(31-15)30-14-8-28-6-5-12(14)22/h1-8,15,17-21,23,25-27H,9H2/b4-2+/t15-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
CLFSHBHNICRSDA-ROGMSIAGSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=COC=CC3=O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=COC=CC3=O)O)O)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 |
| 多舌飞蓬 |
Multiradiate |
Erigeron multiradiatus |
7. 相关靶点
8. 相关疾病
