3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 0 0 0 0 0 0999 V2000
-1.1838 2.1687 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 -0.1649 1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3575 -2.6508 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -1.3004 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 1.5703 -1.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 0.9987 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 -0.2489 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.9680 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 -1.4092 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -0.1914 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -1.4424 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 2.3008 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 -2.6814 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 -0.2567 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 1.0662 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 1.1961 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 2.1471 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 2.8215 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 -3.1738 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 0.5469 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6362 0.6688 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 1.9674 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -0.0348 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 3.9408 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 1.4400 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -4.3788 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 2.0894 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1117 -1.3326 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3029 4.2891 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 4.9362 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8365 -4.6963 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 -5.4947 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3821 -1.7130 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6748 -3.0665 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6020 -0.8794 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 2.2046 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 3.0354 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 -3.4241 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9809 -2.5510 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 3.1589 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4962 2.2008 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 -0.0534 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 -2.4563 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 2.4767 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 0.6545 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 -0.2704 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 0.7317 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 -2.5493 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 2.6925 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 -2.0420 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 5.2552 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 4.3540 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0885 3.5455 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 5.0228 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 5.9214 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 4.6809 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 -4.9343 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5100 -5.5582 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3976 -3.8611 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -6.3841 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -5.7529 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1231 -5.2598 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4909 2.1388 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2026 -2.9573 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3033 -3.6495 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7650 -3.6458 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2586 -1.3967 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1592 -0.7176 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3832 0.1035 1.0121 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 10 1 0 0 0 0
2 47 1 0 0 0 0
3 11 1 0 0 0 0
3 48 1 0 0 0 0
4 14 2 0 0 0 0
5 25 1 0 0 0 0
5 63 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 40 1 0 0 0 0
18 24 2 0 0 0 0
18 41 1 0 0 0 0
19 26 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 27 2 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 49 1 0 0 0 0
28 33 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 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
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C30H34O5/c1-17(2)7-10-21-15-20(11-14-25(21)31)24-16-35-30-23(13-9-19(5)6)27(32)22(12-8-18(3)4)28(33)26(30)29(24)34/h7-9,11,14-16,31-33H,10,12-13H2,1-6H3
4.3 InChlKey
GBANFZMBHZDAOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC=C(C)C)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
