3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-4.6426 1.2980 0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 1.3080 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -0.1484 -1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 -2.2430 0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 -1.1747 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 3.4109 -0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 1.1402 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 0.5616 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 1.0092 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 0.4668 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9923 0.6542 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 0.1900 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 0.2908 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6961 0.3814 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 -1.0209 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2216 2.5142 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6354 0.1420 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 1.1848 1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 0.9136 1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -2.2460 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 0.0131 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 -1.1778 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 1.1996 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -0.0397 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -3.1902 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 2.3440 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 1.1053 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 2.2954 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 -3.5848 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -4.5393 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 -3.0584 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 0.5297 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 0.0544 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 3.2547 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 2.8881 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0043 2.4850 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0858 0.4749 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1850 -0.8371 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 0.0060 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 1.5328 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 1.0564 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 -2.7785 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -1.9710 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 -3.6114 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 3.2722 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -0.7127 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 1.0649 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 -4.0501 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 -4.8952 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -5.4129 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 -2.3007 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 -3.8890 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 -2.6240 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 -1.9027 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 3.1980 -1.0508 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 12 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 22 2 0 0 0 0
5 24 1 0 0 0 0
5 54 1 0 0 0 0
6 28 1 0 0 0 0
6 55 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 25 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 29 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H24O6/c1-13(2)5-6-17-23(29)21-18(27)11-14(26)12-20(21)30-24(17)16-7-8-19-15(22(16)28)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3
4.3 InChlKey
GHYDRKXFHRBWGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桑白皮 |
Cortex Mori |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
