3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
0.0179 -0.4807 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 1.9343 1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 2.5418 2.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 -1.5794 -1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 -1.9353 2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 -1.1342 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 -0.0719 1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5608 1.4082 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 -0.2271 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 0.7732 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 -1.0075 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 -0.3614 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 1.6448 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1076 0.1756 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2274 0.9728 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6151 -0.8089 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -2.0672 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8471 0.3007 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5846 0.3786 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9482 -1.2795 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 0.0452 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 -1.5353 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 -0.8729 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 -3.2940 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 0.7640 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0697 1.6058 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 -3.8484 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9461 1.6728 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 2.2017 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0831 -3.2320 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -5.0779 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 2.7940 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3876 2.9358 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5805 0.4195 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6074 2.0067 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6170 4.2379 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -0.6704 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 2.0615 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 1.7016 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 -1.6212 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -2.3988 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 1.0055 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 0.5231 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1391 -0.5313 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -2.2511 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -3.7871 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 0.7632 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 0.2017 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 2.5511 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 2.3492 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 -1.0529 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2935 2.8277 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 -2.5314 3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 -1.7933 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -3.8451 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 -3.2038 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -2.2072 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -4.8404 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -5.8501 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 -5.4972 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 3.8150 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 2.8911 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4658 3.0808 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6336 0.6096 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0787 0.1170 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5867 -0.4274 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0359 1.5837 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3631 2.6596 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4440 1.2053 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0693 4.7540 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2908 4.3201 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 4.7601 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 50 1 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 20 1 0 0 0 0
5 53 1 0 0 0 0
6 23 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 20 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 26 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 32 2 0 0 0 0
29 52 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 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
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H36O6/c1-16(2)7-10-19-13-22(24(32)14-23(19)31)26-15-25(33)27-29(35)20(11-8-17(3)4)28(34)21(30(27)36-26)12-9-18(5)6/h7-9,13-14,26,31-32,34-35H,10-12,15H2,1-6H3/t26-/m0/s1
4.3 InChlKey
NZFNGIZKDZCAKF-SANMLTNESA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)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
