3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-1.5897 0.0780 0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5002 -1.4555 -2.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 -2.7035 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 0.4198 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 -1.2509 -2.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1788 -0.8150 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 0.8737 3.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 -0.7932 -0.5046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9235 -0.5478 -1.7971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3066 -0.4870 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 -1.4576 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 0.7875 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6285 -1.1537 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 -0.7837 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 1.0914 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -0.3877 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 0.0353 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 0.1208 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6720 -2.1935 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 2.4622 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2333 -0.4084 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 0.4722 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 0.4561 2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6675 0.0122 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 -2.4270 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 3.3074 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 -2.2437 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 4.0992 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3006 -1.7566 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2330 -2.4973 3.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 4.9176 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 4.2289 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2860 -1.8298 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 0.4763 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 1.5510 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 -1.9297 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 -3.1422 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 2.4093 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 2.9644 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 0.8155 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 -1.2222 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7278 0.0016 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 -2.7993 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 3.2623 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 -3.3257 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 1.3038 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7652 -1.0860 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 -2.1780 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1967 -2.0561 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 -0.6638 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2982 -2.8265 3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5553 -1.5831 3.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -3.2770 3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 5.9825 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 4.6241 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 4.7815 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 3.7560 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 5.2886 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 3.7981 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 1.1457 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 11 1 0 0 0 0
3 45 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 14 2 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 23 1 0 0 0 0
7 60 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 35 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 26 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O7/c1-12(2)5-7-14-9-17(22(29)16(21(14)28)8-6-13(3)4)25-24(31)23(30)20-18(27)10-15(26)11-19(20)32-25/h5-6,9-11,24-29,31H,7-8H2,1-4H3/t24-,25+/m0/s1
4.3 InChlKey
VESRPTMNCMGDBT-LOSJGSFVSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)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
