3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
0.7480 2.4016 -0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 -0.5909 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -1.1482 -1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 -0.0466 1.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 -1.9429 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 0.5382 0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4838 1.7302 -0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2787 0.3412 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 1.4513 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 2.7132 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 -1.7389 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -0.7006 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 -2.0162 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 1.5705 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 -0.7670 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 -0.6079 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 0.5212 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 3.2866 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -3.0565 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 -0.7773 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 3.0633 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 -1.6867 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2293 -2.5376 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1433 0.7547 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 1.3739 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -1.5595 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 -2.7195 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -2.4870 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 2.4461 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 0.5984 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 4.1636 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 3.6183 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 2.5638 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 -3.7376 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2918 -2.8852 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 -3.5590 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 0.2170 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7345 -0.6277 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4031 -1.1539 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 3.7771 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 2.6418 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9456 -0.2766 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 -3.3853 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -1.9423 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 -2.9048 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 15 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 18 1 0 0 0 0
10 21 2 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] 3-hydroxy-3-methylbutanoate
4.2 InChl
InChI=1S/C18H22O5/c1-10(2)16-17(23-15(20)9-18(4,5)21)13-8-12(11(3)19)6-7-14(13)22-16/h6-8,16-17,21H,1,9H2,2-5H3/t16-,17+/m1/s1
4.3 InChlKey
IUNFURJUEQTGOL-SJORKVTESA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1[C@H](C2=C(O1)C=CC(=C2)C(=O)C)OC(=O)CC(C)(C)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
