3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-1.0730 -1.7625 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -1.3720 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -0.8683 -3.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -2.8968 2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 1.4691 1.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2727 -0.8269 0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 5.1143 -0.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 -0.8122 -0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3725 -1.1434 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -1.5512 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -1.8618 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 -1.1383 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0550 -2.1192 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3167 -1.6723 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -0.8130 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -2.2526 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 -2.3274 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 -2.4507 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 -1.1278 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 0.3387 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 -1.9651 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 0.2285 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 1.3036 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 0.3383 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -1.9657 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 2.6295 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9287 -0.8139 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 3.7624 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 2.7098 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 1.2250 2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 3.6079 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 3.5662 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 2.8446 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 2.6033 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 0.1786 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 -0.3954 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 -2.1374 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 -3.2177 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 -2.3075 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 -2.5824 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 -1.3078 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 -1.1782 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1760 1.2053 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -2.8758 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2518 0.3343 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 2.7641 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 3.4496 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8706 -2.8710 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -0.9497 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 -3.0722 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 1.9922 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 1.5470 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8203 0.2298 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 1.8862 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2158 4.3107 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 2.5516 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 4.2786 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 3.7491 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 3.0342 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 3.0332 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 1.7882 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 -1.7068 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 5.2560 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 3.4102 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2037 2.4108 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 2.9589 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 24 1 0 0 0 0
5 34 1 0 0 0 0
6 27 1 0 0 0 0
6 62 1 0 0 0 0
7 28 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 30 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 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
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-6-[(3E,6E)-8-hydroxy-4,8-dimethylnona-3,6-dienyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H32O7/c1-16(8-6-12-27(2,3)32)7-5-9-18-20(29)14-24-25(26(18)31)21(30)15-22(34-24)17-10-11-19(28)23(13-17)33-4/h6-7,10-14,22,28-29,31-32H,5,8-9,15H2,1-4H3/b12-6+,16-7+/t22-/m0/s1
4.3 InChlKey
OCSHXOZOIDNGAR-IGUZCEBESA-N
4.4 Canonical SMILES
C/C(=C\CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)OC)O)/C/C=C/C(C)(C)O
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
