3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
0.1588 0.3321 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 -0.9686 -1.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -3.0737 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 -1.7505 0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 1.5902 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 2.9156 -0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -1.8563 0.1345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6008 -0.9013 1.0982 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0208 -0.5720 0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4118 -1.0872 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6169 -2.1386 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -0.1757 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1275 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 0.4669 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -1.4278 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 0.9542 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 1.0458 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 1.5974 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 1.9017 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -0.5177 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 0.7135 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 2.8246 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 -1.3538 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -2.5801 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -2.8903 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 0.2691 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 -2.9049 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -2.3784 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 1.2250 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -2.0874 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 1.9768 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 2.3075 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 -0.7696 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 3.3982 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 2.6668 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 3.4216 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,11aR,11bS)-6a,11b-dihydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
4.2 InChl
InChI=1S/C16H14O6/c1-20-10-2-3-11-12(7-10)22-14-15(18)5-4-9(17)6-13(15)21-8-16(11,14)19/h2-7,14,18-19H,8H2,1H3/t14-,15+,16+/m0/s1
4.3 InChlKey
KCZDVVIQRZQQQU-ARFHVFGLSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3(COC4=CC(=O)C=CC4(C3O2)O)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@@]3(COC4=CC(=O)C=C[C@@]4([C@@H]3O2)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
