3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.0328 0.3865 1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 1.2993 -0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9429 -1.8219 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 2.2154 -1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -3.2671 -1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6062 2.1117 1.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3911 0.6757 1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3470 2.2898 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 1.2889 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 2.2612 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 -0.3616 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 1.2328 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 0.1474 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 0.0023 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 3.2799 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -1.0812 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 -2.2584 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 2.2204 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -1.7173 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 3.2367 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 -0.9732 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 -3.4108 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -2.7489 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 -2.6896 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 -2.3180 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 2.8175 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 0.6053 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 3.2526 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 2.1732 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -0.1496 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 0.5112 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 4.0778 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 -0.7591 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 -1.4317 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 -2.0239 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6148 4.0047 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -0.6848 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -3.7913 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 -3.0889 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -4.2400 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -3.6398 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -2.0017 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -3.0015 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -3.7343 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5216 -2.5692 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 1.3483 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 -4.1415 -1.1200 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 10 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 21 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
4.2 InChl
InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
4.3 InChlKey
KSSHIKBOZWMDTR-KXBFYZLASA-N
4.4 Canonical SMILES
CC(C)(CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)O
4.5 lsomeric SMILES
CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O
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
