3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.7079 0.4561 -0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 3.4699 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3795 1.7305 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -2.7794 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 1.5671 2.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2148 2.4774 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 1.6393 0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1444 2.8495 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 0.1870 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 1.1656 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -1.1386 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 2.5765 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 1.8612 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 -2.2017 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 0.8177 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7796 -1.4879 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7549 -0.5128 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -3.0799 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 1.8143 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 2.1152 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -3.2552 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 -2.5343 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -3.3187 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 2.0212 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 2.3219 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 2.2749 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 -4.1962 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 -2.6418 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 -1.7531 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3225 -1.1130 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 -1.3325 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 1.4566 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 3.7398 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 3.0590 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -2.8361 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -1.7704 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8084 -0.7831 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -3.6616 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 2.1421 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 -1.5495 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -2.3152 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3917 -4.3162 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 -3.4973 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 1.9843 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 2.5154 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1615 -3.6512 3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 -4.6885 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -4.9800 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 2.6039 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -2.8310 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -2.9055 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 1.5700 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6241 2.4036 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8445 -1.4198 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9414 -1.4042 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 -0.0249 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 -1.4804 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 -0.2684 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 -1.8888 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 26 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-8-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-21(29)24-22(30)13-23(31-25(18)24)17-10-8-16(26)11-19(17)27/h5,7-8,10-12,23,26-29H,4,6,9,13H2,1-3H3/b15-7-/t23-/m0/s1
4.3 InChlKey
QTEIROMZFSIGNG-HGNLGIJWSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)/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
