3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
3.5281 -2.2551 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 -0.8813 1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 3.2367 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -3.0593 1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 -2.6620 -0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 -0.9629 -1.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 -0.0802 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 1.1869 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -0.7732 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 1.2690 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 -0.1747 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 1.9046 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 1.8948 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 -0.9909 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 -2.1606 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 1.6620 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 1.1432 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7630 2.0210 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 0.9137 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5263 -0.5683 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 0.7174 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 -1.3808 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 1.5863 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 2.9763 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -1.1098 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 -0.7161 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 1.9597 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 2.4377 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 2.8301 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 1.3885 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0617 1.4689 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 1.3206 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 -0.9723 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3414 -0.6914 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 1.3362 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4043 0.8137 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 -0.3293 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -1.8074 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 3.6099 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 -3.1942 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 40 1 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
4.2 InChl
InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+
4.3 InChlKey
MHSRNZSBNXFMLF-FPYGCLRLSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1O)CC=C(C)CCC(=O)O)O
4.5 lsomeric SMILES
CC1=C2COC(=O)C2=C(C(=C1O)C/C=C(\C)/CCC(=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
7. 相关靶点
8. 相关疾病
