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
-0.7862 -0.2029 1.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 1.8366 -1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 -1.6800 -0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -1.1161 -1.1379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 1.9856 0.7254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1206 0.9078 1.5253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7103 1.1461 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 2.7180 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 0.4038 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 -0.0693 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 0.8835 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 1.4363 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -0.5761 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 -1.0338 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 0.3626 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 0.4707 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 -0.7559 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2823 -1.0811 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -0.6158 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 -2.9058 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 -2.1144 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 2.6989 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 1.3188 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 3.3806 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 3.3534 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 2.3893 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -0.9574 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -1.9553 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 0.7258 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 0.6790 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8463 -1.8383 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 -3.4631 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 -3.5223 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7567 -2.7434 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 -3.0185 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 -1.7226 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 -2.3984 -1.1112 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 20 1 0 0 0 0
4 19 1 0 0 0 0
4 21 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 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 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)-3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
4.2 InChl
InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1
4.3 InChlKey
VPGIGLKLCFOWDN-YOEHRIQHSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC
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
