3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 0 0 0 0 0 0999 V2000
2.8919 1.2347 -0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 0.9436 1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 2.5223 -1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 -2.7295 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 -2.1550 0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 2.4548 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 0.2678 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -1.0634 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 0.8579 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 1.7358 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 2.0811 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 1.1763 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -2.1372 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -0.5070 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -1.5390 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 0.8324 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 1.3411 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 1.0991 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9191 0.2850 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 1.9766 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 1.0966 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 1.6582 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7863 0.1148 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 -0.8600 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 -2.3271 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 1.8308 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 2.7447 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8577 0.1394 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4897 1.4828 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 -2.7778 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9705 -0.1540 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 -1.3439 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5967 -2.9462 2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 -3.1719 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7778 -1.5405 -2.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0126 -2.6231 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 3.1041 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 2.1505 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 -1.8688 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 -3.0929 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5619 0.5412 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -0.6802 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7745 0.8569 -2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 0.0664 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 1.8400 -3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3738 1.0254 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5305 -0.6707 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 -2.1036 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 2.8781 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4788 2.9452 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 3.5109 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3176 2.8787 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8988 -0.1347 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6442 0.7385 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 0.6328 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 2.6048 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -3.9972 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -2.6185 3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -2.3531 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -3.2771 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 -2.4288 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 -4.1416 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5538 -2.7601 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -2.1069 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 -0.5830 -3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 -2.0858 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 -3.2707 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4549 -2.4907 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 -3.1579 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 2.0363 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 55 1 0 0 0 0
3 20 1 0 0 0 0
3 56 1 0 0 0 0
4 15 2 0 0 0 0
5 24 1 0 0 0 0
5 63 1 0 0 0 0
6 29 1 0 0 0 0
6 70 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 21 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
13 25 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 24 2 0 0 0 0
16 26 2 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 31 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
25 30 2 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-12-21-24(32)14-13-22(28(21)34)30-23(11-9-18(3)4)29(35)27-25(33)15-20(31)16-26(27)36-30/h7,9-10,13-16,31-34H,6,8,11-12H2,1-5H3/b19-10+
4.3 InChlKey
GLWAWFMOTOFEGT-VXLYETTFSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)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
