3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.1340 0.1628 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5601 -3.1128 -0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3282 1.4333 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 -1.3053 -2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 -2.2244 1.3702 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4812 -1.1354 1.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6629 -1.4274 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 -3.4414 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -1.2095 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -0.0784 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 -2.1748 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 0.9077 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8638 -1.8358 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -0.2882 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 -0.3191 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 -2.1920 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 0.5070 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7513 -0.8561 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 2.3489 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3920 -1.2671 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 0.6778 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1393 2.8903 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 0.1964 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 3.4018 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 0.7364 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 3.9249 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 3.4957 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 0.2022 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 1.9823 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 -2.5198 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 -1.2315 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -3.9902 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 -4.1369 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 -2.8864 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 0.4602 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -2.9356 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 -1.1654 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7854 2.9445 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 2.5132 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 0.8992 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2613 1.6390 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 2.8610 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1059 0.9744 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 -0.6961 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -2.0275 -3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 3.3470 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 3.8590 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 4.9756 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 4.5273 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 2.8422 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9806 3.2104 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0755 -0.6841 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4810 0.9588 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 -0.0807 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 2.1105 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0418 1.9506 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 2.8664 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 18 2 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
4.2 InChl
InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3
4.3 InChlKey
LDKAMVCGTURXMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C=C1O)OCC3C2OC4=C3C=CC(=C4CC=C(C)C)O)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
