3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
0.3398 0.5780 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 -0.9988 -1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 -1.5802 1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 1.9061 -1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 1.2616 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 -0.6472 1.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8879 -0.4297 0.7570 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2582 -1.7875 0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5060 0.8072 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 -2.1516 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -0.3182 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -1.1509 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 0.1810 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 1.0965 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 0.4668 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 1.2284 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 -1.7011 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 1.0167 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 -0.8780 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7917 0.4743 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7786 2.6265 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 -0.8941 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 -2.6775 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 1.6935 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 0.6522 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 -2.6504 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 -2.8581 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 2.0378 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 0.3019 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 0.5541 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -1.6615 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 -2.7442 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 2.0490 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -1.2917 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 3.1041 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6062 2.7177 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 3.1581 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 31 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
4.2 InChl
InChI=1S/C16H16O5/c1-19-10-2-3-11-12-8-20-14-6-9(17)4-5-16(14,18)15(12)21-13(11)7-10/h2-3,6-7,12,15,18H,4-5,8H2,1H3/t12-,15+,16+/m0/s1
4.3 InChlKey
XIJBDLYFYFZZDS-APHBMKBZSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3COC4=CC(=O)CCC4(C3O2)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@@H]3COC4=CC(=O)CC[C@@]4([C@@H]3O2)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
