3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
2.9488 -1.7230 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 -0.3259 -1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -3.2789 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 -0.5589 0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1322 0.3525 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 0.8905 -1.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6753 0.1125 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6973 -1.3783 -0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5562 1.1778 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 0.6826 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 0.5817 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 2.1590 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -2.0108 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 0.9606 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2999 1.9622 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -0.1588 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 -0.5894 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 1.7322 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 2.2374 1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 0.3201 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 1.9276 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 -1.8168 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -2.9079 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -2.6105 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 2.2626 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 0.2755 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7448 -1.7133 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4027 2.4203 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0793 3.0537 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 2.0134 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 2.3894 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 0.3487 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 -1.1434 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3944 1.9417 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1010 2.8500 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 2.7616 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -1.1821 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 -3.3616 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 -2.8002 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 3.3165 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0841 1.5900 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 22 1 0 0 0 0
13 23 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-1-[(2R)-4-ethenyl-2-(furan-3-yl)-5-oxo-2H-furan-3-yl]ethyl]-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C20H16O5/c1-3-13-17(18(25-20(13)22)12-7-8-23-9-12)11(2)14-5-4-6-15-16(14)10-24-19(15)21/h3-9,11,18H,1,10H2,2H3/t11-,18+/m1/s1
4.3 InChlKey
SOQMKYUDTQPTRT-ZMZPIMSZSA-N
4.4 Canonical SMILES
C[C@H](C1=CC=CC2=C1COC2=O)C3=C(C(=O)O[C@H]3C4=COC=C4)C=C
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
