CAS号:74161-25-4-2,3-脱氢维酮 - 2,3-Dehydrokievitone-科华智慧

1. 主信息

英文名:	2,3-Dehydrokievitone
中文名:	2,3-脱氢维酮
CAS编号:	74161-25-4
化学分子式：	C₂₀H₁₈O₆
化学分子量：	354.4 g/mol
SMILES：	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)C
来源：	甘草
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥97.5%	2400	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 46 0 0 0 0 0 0 0999 V2000 0.9109 0.7949 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 -1.7526 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -3.7660 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -2.3226 0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 0.9582 2.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8475 0.8831 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -0.4712 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -0.3892 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -1.4837 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 0.6976 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -0.0664 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -1.3756 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -1.6508 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.6666 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -2.7460 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 0.1881 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 0.8909 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 1.6179 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 2.9149 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 0.6888 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 -0.0773 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 0.9221 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 0.1559 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 3.7769 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 3.6233 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 0.6557 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 1.1938 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 0.3429 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -3.6671 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 1.8816 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 1.1622 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -0.4682 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 1.3116 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5234 -0.0537 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -2.6399 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -3.5914 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 3.2207 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 4.6319 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 4.1501 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 3.0065 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 4.0817 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 4.4249 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 1.2965 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 1.2276 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 12 2 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 26 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 26 2 0 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

4.2 InChl

InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3

4.3 InChlKey

RWDSADRZXTYPMY-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 6 0 0
M  V30 2 C -2.59808 5.5 0 0
M  V30 3 C -2.59808 4.5 0 0
M  V30 4 C -3.4641 4 0 0
M  V30 5 C -3.4641 3 0 0
M  V30 6 C -2.59808 2.5 0 0
M  V30 7 C -2.59808 1.5 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 C -4.33013 1.5 0 0
M  V30 10 C -4.33013 2.5 0 0
M  V30 11 O -5.19615 3 0 0
M  V30 12 O -3.4641 -8.88178e-16 0 0
M  V30 13 C -1.73205 1 0 0
M  V30 14 O -1.73205 1.11022e-16 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -0.866025 2.5 0 0
M  V30 17 O -1.73205 3 0 0
M  V30 18 C -8.88178e-16 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 1.73205 1.66533e-15 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 2.59808 -0.5 0 0
M  V30 25 O 0.866025 2.5 0 0
M  V30 26 C -1.73205 6 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 26
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 17
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 13
M  V30 12 1 8 9
M  V30 13 1 8 12
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 2 15 16
M  V30 19 1 15 18
M  V30 20 1 16 17
M  V30 21 1 18 23
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 1 19 25
M  V30 25 2 20 21
M  V30 26 1 21 22
M  V30 27 1 21 24
M  V30 28 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型