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
-1.5533 -0.4351 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -2.0538 -2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -0.3620 -0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 2.9112 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0075 -0.9217 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 -2.7333 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -0.0023 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -1.9866 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 1.2234 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -0.0037 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -0.7807 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 -0.7336 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -1.6355 -1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 2.0166 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 1.2920 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 -2.8339 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -0.4297 -2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 -2.4139 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 1.7151 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 -0.2455 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 -1.6510 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 -2.0233 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6942 0.9821 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -2.4384 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 1.4511 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 2.3993 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -2.7552 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 2.0396 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 3.5607 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 -2.3161 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 1.3166 2.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 3.4111 2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 4.5582 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 3.9827 -2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 -1.7766 2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 -2.3279 4.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 2.0188 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 3.0746 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0182 1.1680 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 1.5645 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 -3.8814 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -2.6221 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 0.1720 -3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 -3.3541 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 1.3631 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -3.3844 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 0.4526 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 2.2330 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 -3.1267 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 0.4203 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 3.0865 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 1.1820 3.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 0.3270 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 1.8900 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 4.0420 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 3.9285 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 3.3436 3.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9897 -1.7555 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3038 4.7554 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 4.2089 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 5.5023 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 4.8820 -3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 3.2241 -3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 4.2147 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 -2.4144 3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 -1.7083 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 -0.7671 3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -2.7159 4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 -1.3133 4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 -2.9568 4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 50 1 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 20 1 0 0 0 0
5 58 1 0 0 0 0
6 22 2 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 18 2 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
12 20 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 25 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 26 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 27 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenoxy]-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C30H34O6/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)35-27-16-26(33)28-25(32)15-24(31)23(30(28)36-27)12-9-19(5)6/h7-9,13-16,31-32,34H,10-12H2,1-6H3
4.3 InChlKey
RGIYRQVLZYCQGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)OC2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)C
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
