3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
0.4736 -0.2206 -1.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4231 1.2723 1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 2.9137 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 -1.6300 0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 -1.9077 1.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 1.8190 -0.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5132 0.7886 -1.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3275 1.0243 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 2.3242 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 0.1090 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -0.1045 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 0.3756 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 1.2820 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 -0.8289 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -1.0079 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 -0.3124 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 0.3766 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 -0.7605 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 -1.5006 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -1.2462 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5096 -2.7659 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 1.2677 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 2.9508 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5681 2.9735 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 2.1665 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 3.3645 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -1.0487 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5184 -1.8624 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 -0.1089 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 0.5615 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -2.2267 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -1.6084 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 -3.3475 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -2.4720 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 -3.4168 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,11aS)-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
4.2 InChl
InChI=1S/C16H14O5/c1-19-10-3-5-12-14(7-10)21-15-11-4-2-9(17)6-13(11)20-8-16(12,15)18/h2-7,15,17-18H,8H2,1H3/t15-,16+/m0/s1
4.3 InChlKey
SXKBOSYKWYQHMV-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3(COC4=C(C3O2)C=CC(=C4)O)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@@]3(COC4=C([C@@H]3O2)C=CC(=C4)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
