3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
1.5591 0.1806 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 1.5270 3.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5330 1.2944 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 0.5177 1.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3216 -1.5402 -2.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 0.3158 1.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7506 1.4369 2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 0.5780 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -0.0266 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 0.3885 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 1.1332 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 -0.3414 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 1.7379 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -0.6628 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -0.1010 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 1.9781 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 1.0587 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 0.1393 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -1.0920 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8000 -0.9112 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 -1.0961 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 3.2266 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6559 -0.5154 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 -2.3260 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 -2.3334 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 2.9791 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 -2.4685 -1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -2.8027 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 2.9610 -2.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 -3.7334 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 -1.3037 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 -4.0480 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2388 -2.0755 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 2.7067 -4.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 3.2186 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 -0.6406 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 1.5128 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 2.4108 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 -1.2452 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2135 2.4510 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 -0.2375 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 -1.3249 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2968 -1.4119 3.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 -0.6213 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9689 3.9746 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 3.7264 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7239 -0.7081 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -3.2047 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 -2.9131 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 2.7967 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7322 2.1607 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 0.8986 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 -1.6252 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3507 -4.5533 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 -4.0449 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 -3.5824 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 -0.3229 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -1.2562 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 -1.4411 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0180 -4.5241 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 -3.8094 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6814 -4.7757 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 -1.3582 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0733 -2.7848 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3521 -1.5555 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 3.5727 -4.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 1.8325 -4.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 2.5161 -3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 2.3003 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 3.9790 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 3.5814 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 18 1 0 0 0 0
4 52 1 0 0 0 0
5 20 1 0 0 0 0
5 53 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 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 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 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]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H36O5/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)27-16-26(33)28-25(32)15-24(31)23(30(28)35-27)12-9-19(5)6/h7-9,13-15,27,31-32,34H,10-12,16H2,1-6H3
4.3 InChlKey
ABQFAJSGVWQVGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=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
