3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 1 0 0 0 0 0999 V2000
-3.4166 -0.8070 1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -0.8353 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1259 0.6937 0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -3.8704 -0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 0.1462 2.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 1.1430 0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8419 0.2452 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 0.9934 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 2.0428 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 2.9755 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 2.2760 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 0.4240 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3370 0.3234 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 -0.8848 1.0133 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8514 1.1395 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 2.9675 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 2.4018 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 0.3640 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 -0.1582 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 -1.9971 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -0.1059 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 -0.9172 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 -2.1760 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -3.0562 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -3.3277 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 1.7920 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 -0.2626 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -0.5281 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 2.6461 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 1.4391 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 3.7563 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 3.4704 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -0.9811 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 3.9633 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 2.9417 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -0.0287 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1135 -0.4691 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -1.9669 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -1.5489 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -3.3570 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -3.8664 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 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
(1R,8S)-1-(furan-3-yl)-8-(5-oxo-2H-furan-4-yl)-6,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one
4.2 InChl
InChI=1S/C20H16O5/c21-19-14(6-8-24-19)12-2-1-11-3-4-15-17(16(11)9-12)18(25-20(15)22)13-5-7-23-10-13/h3-7,10,12,18H,1-2,8-9H2/t12-,18-/m0/s1
4.3 InChlKey
GBTJKEKFEUNDHY-SGTLLEGYSA-N
4.4 Canonical SMILES
C1CC2=C(CC1C3=CCOC3=O)C4=C(C=C2)C(=O)OC4C5=COC=C5
4.5 lsomeric SMILES
C1CC2=C(C[C@H]1C3=CCOC3=O)C4=C(C=C2)C(=O)O[C@H]4C5=COC=C5
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
