3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.4329 -1.1595 -0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 0.8011 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -0.8713 -1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5606 -0.7132 -1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7016 0.9932 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 -1.0936 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5308 -0.5239 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 -0.2464 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 -0.3768 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 -0.8788 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3335 -0.4487 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2853 -1.3525 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 -0.0230 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 -0.1936 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -1.0466 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 -0.6991 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1656 0.3276 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 -0.0166 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 0.1478 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -0.5540 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 0.8454 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0318 -0.9470 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5751 1.4418 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 1.3884 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2870 2.8103 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 2.3893 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 -2.1256 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -0.6596 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 0.8081 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 -0.3673 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 -1.3603 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 0.4049 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -1.1440 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3680 -1.2008 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 -2.4236 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 0.3813 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -1.4332 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 0.5352 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 1.7721 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1452 1.0921 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 0.0937 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -0.7886 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 -1.2670 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 -1.7879 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9222 1.3628 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 2.7301 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7359 3.3924 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 3.3216 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8419 3.0991 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1685 2.5303 -0.8868 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 7 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate
4.2 InChl
InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
4.3 InChlKey
AWMHMGFGCLBSAY-SFHVURJKSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C
4.5 lsomeric SMILES
CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=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
