3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
-1.2550 -0.6240 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 -0.9662 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 2.5978 0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 2.9432 0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 2.0933 0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7379 0.0341 -0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5820 -2.3349 -1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 0.0375 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 0.4432 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -1.3806 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 -0.6375 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 0.7805 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 -1.0432 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 0.3931 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1487 1.2509 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -2.5410 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 1.5953 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 0.7814 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 -0.4134 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 1.8696 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 2.1838 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -3.7603 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5763 0.9396 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -1.4600 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 -0.1086 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 -1.3061 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7564 3.4452 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -4.7417 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6790 4.3218 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 4.0946 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 -5.9332 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 -4.7100 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 2.5061 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4503 -0.3506 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 1.6130 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -1.6140 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5814 1.8050 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 0.5962 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -2.7731 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 -2.2597 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9905 1.7712 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -3.8369 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 -2.3909 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 -0.4337 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 3.8026 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 4.6249 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9403 5.2205 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 3.5453 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 5.0777 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 4.2436 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 -5.9057 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 -5.9594 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 -6.8601 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 -3.9559 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 -5.6758 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 -4.5372 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 2.6142 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 1.5664 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 3.3266 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 2.7396 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0107 -3.0813 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3012 -1.4144 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1329 0.2494 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5156 -0.1753 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 60 1 0 0 0 0
6 25 1 0 0 0 0
6 34 1 0 0 0 0
7 26 1 0 0 0 0
7 61 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
21 27 2 0 0 0 0
21 41 1 0 0 0 0
22 28 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 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 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 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 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 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)phenyl]-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C27H30O7/c1-14(2)7-9-16-11-18(12-17(22(16)29)10-8-15(3)4)25-27(33-6)24(31)21-20(34-25)13-19(28)26(32-5)23(21)30/h7-8,11-13,28-30H,9-10H2,1-6H3
4.3 InChlKey
OAZONEZZBRWOEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)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
