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
-1.8145 0.1664 -0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 2.7680 1.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 2.7404 2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 0.2567 -2.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9373 0.6572 -1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7791 -1.7194 -0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 0.1436 0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4919 1.5266 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0947 1.4965 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 0.6353 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 1.9759 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 -0.3517 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 1.5115 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 1.9315 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 1.9695 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 0.2352 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 0.6694 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 1.0349 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 0.3854 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 -1.5444 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 0.3389 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 -0.5563 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 -2.0339 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0880 -0.0706 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 -2.0002 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5105 -1.2634 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 0.4541 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6015 -2.2681 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 -2.8052 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 -3.0107 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5559 -3.2731 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 -0.5701 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 1.4911 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 2.2861 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 2.9714 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 2.1436 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 -0.4235 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 0.9338 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 1.3106 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 -2.1295 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3471 -0.1958 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4122 -0.4624 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6820 -2.6009 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 -2.4249 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 -2.9303 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 2.5858 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7748 1.1321 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 0.7907 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -0.5272 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -0.3266 -3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 -1.9606 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8558 0.4342 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1456 -1.3301 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -2.4344 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 -2.6875 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -4.0696 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 -2.7265 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 -3.1228 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 -4.3418 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 50 1 0 0 0 0
5 24 1 0 0 0 0
5 52 1 0 0 0 0
6 26 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
4.3 InChlKey
XCYSQFHYFNWYFP-CEMXSPGASA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
