3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
4.0091 -1.1097 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 0.0381 -1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -2.2446 0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 2.3495 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 1.7047 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8608 0.6585 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6416 0.1779 0.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9741 0.2058 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 1.2864 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 0.5422 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 -0.8147 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8675 -0.9517 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 1.5421 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 1.0132 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 -1.7566 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 0.0765 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -1.2964 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 0.5208 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -0.5429 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 -1.8110 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 -0.2295 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -0.7597 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 0.5988 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9708 -0.4615 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7311 0.8970 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5319 0.3669 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 0.2662 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 1.6122 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 2.1501 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8332 -0.9232 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4236 -1.9228 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0578 -0.9170 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6654 1.5423 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1308 2.3761 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 1.7475 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -2.8149 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5952 0.0706 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 2.5438 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6107 -2.6655 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1895 -1.4027 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 1.0173 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5893 -0.8763 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1564 1.5430 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0773 1.2435 0.6176 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 8 1 0 0 0 0
2 37 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 18 2 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C20H18O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3
4.3 InChlKey
NNBVKGDFOQADTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)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
