3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.8913 0.1501 0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 4.0976 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 4.5234 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 -0.4599 -0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 2.3092 -0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8666 -6.0696 0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 0.8192 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5121 1.2617 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 0.5267 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 2.1088 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 -0.3533 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 1.5174 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 3.4963 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 2.3119 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9236 0.1949 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -1.6601 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 3.7020 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 4.2911 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 1.6633 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 -0.4676 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -0.2224 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7118 -0.8941 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 0.1832 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 -1.9353 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6907 -1.0436 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 -2.0366 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 -2.7106 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 -2.5502 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -4.0998 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3611 -3.9394 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 -4.7143 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 1.6772 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 1.8062 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 0.3963 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7908 -0.2519 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 1.4243 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 0.9563 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 -2.0568 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -1.5620 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 -2.4213 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 5.3723 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 0.7126 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 -1.0466 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 3.4849 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4730 -1.9528 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7127 -1.1117 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6556 -0.1996 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7304 -2.1743 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 -1.8961 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 -2.9623 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 4.0068 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 -2.2459 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 -1.9594 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 -1.4191 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 -4.6919 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 -4.4122 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 -6.4442 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 23 1 0 0 0 0
4 54 1 0 0 0 0
5 19 2 0 0 0 0
6 31 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 22 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,26-28,30H,3,6,11H2,1-2,4H3
4.3 InChlKey
RLJJIYPLHFCLRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C(=C)C)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
