3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.1190 -0.1107 -1.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 0.4166 1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -1.5141 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 1.6506 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 -2.4735 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 3.3827 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 0.4706 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 -0.1188 -0.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0601 0.5357 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 1.9409 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8444 -0.3291 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 -0.0942 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 -0.1051 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 1.0847 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -1.3133 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 -1.3124 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 1.1183 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 0.2008 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 2.2008 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 -2.6134 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 -3.0172 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 -0.0570 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 0.4460 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 1.5953 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 2.5723 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6302 2.3388 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0839 2.0631 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7084 -1.3581 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6223 0.1063 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2178 -0.3557 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 2.0612 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 -0.1463 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -0.1665 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 0.7946 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 -1.8718 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -2.5656 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 -3.4399 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 -2.8592 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -3.9526 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -3.2321 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -2.3285 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-5-methyl-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C15H20O6/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3/t12-/m1/s1
4.3 InChlKey
WVJWALIKYTWYOP-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1OC)COC2=O)OC[C@H](C(C)(C)O)O
4.5 lsomeric SMILES
-
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
