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
-0.3468 0.1433 1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -1.6228 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 1.8885 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4171 1.1246 -0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 1.7883 -1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -1.9982 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6841 -0.8371 1.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1671 -1.3024 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 -2.5985 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 -0.1699 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 -0.1084 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 -0.5886 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 -1.7025 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 0.7264 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 0.9015 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1682 0.0782 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -0.8684 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 0.3378 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 1.5540 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8463 1.1458 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 2.1083 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3051 -2.7726 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 -1.2126 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7986 -3.1387 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 -3.3277 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 -2.6417 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 1.2397 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 -0.2454 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9052 -1.1657 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 2.3848 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 1.9748 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 1.3749 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 2.6577 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0258 1.6328 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 2.8151 -1.3570 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 14 1 0 0 0 0
3 31 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
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 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-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,10-diol
4.2 InChl
InChI=1S/C16H14O5/c1-19-12-5-4-9-11-7-20-13-6-8(17)2-3-10(13)15(11)21-16(9)14(12)18/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m1/s1
4.3 InChlKey
JAAWOQQDCOFLRV-IAQYHMDHSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)O
4.5 lsomeric SMILES
COC1=C(C2=C(C=C1)[C@H]3COC4=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
