3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.5134 0.8616 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 1.0336 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 2.9842 -1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 -0.1042 1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 -3.0778 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 -1.4575 1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 -0.2959 -0.5880 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3405 2.4623 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0888 1.1082 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 3.1622 -0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6197 -1.5539 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 2.6033 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 0.3473 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 -1.0364 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 -0.1064 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 0.4185 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1349 -0.9862 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 -1.7233 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 2.9287 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 2.7586 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6359 -1.2651 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 1.2267 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3997 -1.6918 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 -2.7227 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 -2.0275 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -3.8466 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4213 -0.3373 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 4.2428 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -1.8617 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 -2.3885 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 3.0037 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 2.8990 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 2.6370 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 4.0148 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 2.4541 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 3.8342 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 2.3710 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 2.2679 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2695 -2.2187 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7559 -1.3596 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6289 -1.1196 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 2.0775 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 1.3443 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4163 1.3016 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 3.4798 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 0.0263 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 -3.1695 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -3.4114 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 -2.7388 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1921 -1.2422 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 -1.5533 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 -4.6128 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 -4.3258 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -3.4713 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 18 1 0 0 0 0
5 48 1 0 0 0 0
6 23 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 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 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S,8S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,3,8,9-tetrahydrofuro[2,3-f]chromen-5-yl]-2-methylpropan-1-one
4.2 InChl
InChI=1S/C20H28O6/c1-9(2)15(22)14-16(23)10-8-13(19(3,4)24)25-17(10)11-7-12(21)20(5,6)26-18(11)14/h9,12-13,21,23-24H,7-8H2,1-6H3/t12-,13-/m0/s1
4.3 InChlKey
ICOCIMFFQBVFCG-STQMWFEESA-N
4.4 Canonical SMILES
CC(C)C(=O)C1=C2C(=C3C(=C1O)C[C@H](O3)C(C)(C)O)C[C@@H](C(O2)(C)C)O
4.5 lsomeric SMILES
-
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
