3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-2.4551 -0.9903 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 1.4259 -1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 -3.1409 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 2.4914 -1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 1.8219 1.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6009 -0.5884 0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 -0.4046 0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1164 -0.8221 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -0.8415 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 0.2773 0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5041 0.2726 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 -0.9915 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 1.2742 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 0.3029 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1125 -0.8911 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 1.4534 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 1.1076 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -2.0108 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 -2.0384 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5431 0.0564 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -0.7188 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 1.9951 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2477 0.8402 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 -0.9441 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 1.6388 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4307 -0.1243 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6110 0.6235 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5671 -1.1606 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2707 -0.3769 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 0.0652 2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2152 0.3978 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 -0.8821 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 -1.8104 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 -0.1855 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 0.6205 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8514 -0.6338 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3095 -2.0823 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 2.2466 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 0.9185 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 -2.9506 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7780 -1.0654 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6014 1.7863 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 1.8625 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 3.0556 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 -1.5600 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 1.0148 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 2.7106 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 2.1823 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -2.9130 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1538 1.2379 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0765 -1.9393 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2890 1.1294 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0712 -0.4578 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5114 -0.3191 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2044 -0.0716 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7441 0.2082 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3514 1.4804 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 2.1104 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9259 0.0422 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 48 1 0 0 0 0
3 18 1 0 0 0 0
3 49 1 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 29 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 2 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
15 19 1 0 0 0 0
17 22 1 0 0 0 0
17 25 2 0 0 0 0
18 19 2 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-23-24(25(18)30)21(29)12-22(31-23)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,22,26-28,30H,3,6,9,12H2,1-2,4H3/t15-,22+/m1/s1
4.3 InChlKey
SUPRHWQIFJRUCQ-QRQCRPRQSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)C(=C)C)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
