3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.9135 2.2371 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 -0.2647 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 0.9149 1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 -0.6400 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 -1.8811 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0941 -0.1059 2.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7099 -1.9703 1.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 2.1303 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 0.7272 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4805 0.3266 0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5922 0.7640 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 1.6736 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 2.4051 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 3.2567 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 0.2714 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 2.0490 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 0.6464 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 -1.5463 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -2.5105 -1.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6098 1.5402 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 -3.7613 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 0.6124 2.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2461 0.0934 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 -2.8869 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 -1.1825 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 -0.7639 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 -3.4312 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 1.2964 4.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 0.7529 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 -0.7503 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 1.6959 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 2.3441 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 3.4001 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 3.2257 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 4.2380 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3385 3.2168 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0929 2.7475 -3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 -2.0019 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 1.8515 -2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 -4.4334 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 -4.3139 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 0.3879 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 -1.9961 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 -3.5584 -3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9799 -3.3877 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 -1.1791 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 -2.9566 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 -4.3527 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -2.7767 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 2.3794 4.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 0.9517 4.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 1.0488 4.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 18 2 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate
4.2 InChl
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19+/m1/s1
4.3 InChlKey
GVBNSPFBYXGREE-VEQZCADJSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
4.5 lsomeric SMILES
CCC(C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
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
