3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
3.3099 2.1042 0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 1.0682 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 -0.7662 1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 0.3662 2.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 4.1640 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 2.6062 -1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -3.6184 0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4331 -2.4214 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 2.8404 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2968 -0.2632 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8767 -2.8884 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 1.1772 0.5636 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4814 0.2848 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 1.9682 0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8070 -0.4432 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 0.2473 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 2.9093 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 -1.7050 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 0.1676 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1151 -2.3765 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -0.5038 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -1.7759 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 1.6448 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 0.5608 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7359 0.8716 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -0.1140 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0550 0.2830 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 -1.4187 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0872 -0.6501 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6344 -2.3518 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 -1.9676 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 0.9082 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 -0.4449 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 2.5504 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 1.6170 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -2.1915 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 1.1576 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9971 -0.0303 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -1.3604 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 4.7858 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0606 -0.4561 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1275 -3.8074 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 1.9136 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -3.3776 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 1.3075 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 -1.7569 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4588 -3.3739 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8901 -1.0344 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5497 -3.7443 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 35 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 39 1 0 0 0 0
4 16 2 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 17 2 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 23 2 0 0 0 0
10 29 1 0 0 0 0
10 48 1 0 0 0 0
11 31 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 32 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 18 2 0 0 0 0
15 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 43 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 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid
4.2 InChl
InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20-/m1/s1
4.3 InChlKey
ACYXDIZTQDLTCB-UVIKLTKHSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C[C@@]([C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=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 |
| 蜂斗菜 |
Japanese Butterbur |
Petasites japonicus |
7. 相关靶点
8. 相关疾病
