CAS号:74805-92-8-甲基麦冬黄烷酮A - Methylophiopogonanone A-科华智慧

1. 主信息

英文名:	Methylophiopogonanone A
中文名:	甲基麦冬黄烷酮A
CAS编号:	74805-92-8
化学分子式：	C₁₉H₁₈O₆
化学分子量：	342.3 g/mol
SMILES：	CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C)O
来源：	麦冬
结构类型：	其他黄酮类
其它名称或标识：	methylophiopogonanone A

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	10mg	HPLC≥98%	1100	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 43 46 0 1 0 0 0 0 0999 V2000 1.0413 -1.5448 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 2.5494 0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 2.4804 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -1.5390 0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 -0.3846 -0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -1.8019 -0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 0.5638 0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3170 1.3106 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -0.8114 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.3298 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 0.5147 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -0.8759 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 0.8812 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -1.6521 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 1.1276 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 0.3445 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -1.0416 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 -0.1801 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 1.5545 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 -0.5359 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -3.1399 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 0.1232 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5029 1.1744 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 0.9899 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4929 -1.4370 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 0.4573 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 2.3944 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 1.1782 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.4203 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -0.7487 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -0.7050 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 2.3787 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -3.5856 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -3.5894 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 -3.4246 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 1.6905 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 2.0750 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 0.8101 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 0.5988 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 2.9063 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3930 -1.2490 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6123 -2.3910 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -1.2558 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 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 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

(3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1

4.3 InChlKey

BXTNNJIQILYHJB-GFCCVEGCSA-N

4.4 Canonical SMILES

CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C)O

4.5 lsomeric SMILES

CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.13611 -2.97815 0 0
M  V30 2 C 6.27009 -2.47815 0 0
M  V30 3 C 6.27009 -1.47815 0 0
M  V30 4 C 5.40406 -0.978148 0 0
M  V30 5 C 4.53804 -1.47815 0 0
M  V30 6 C 4.53804 -2.47815 0 0
M  V30 7 C 5.40406 -2.97815 0 0
M  V30 8 O 5.40406 -3.97815 0 0
M  V30 9 C 3.67201 -2.97815 0 0
M  V30 10 O 3.67201 -3.97815 0 0
M  V30 11 C 2.80599 -2.47815 0 0
M  V30 12 C 2.80599 -1.47815 0 0
M  V30 13 O 3.67201 -0.978148 0 0
M  V30 14 C 1.93996 -2.97815 0 0
M  V30 15 C 1.07394 -2.47815 0 0
M  V30 16 C 1.07394 -1.47815 0 0
M  V30 17 C 0.207912 -0.978148 0 0
M  V30 18 C -0.658114 -1.47815 0 0
M  V30 19 C -0.658114 -2.47815 0 0
M  V30 20 C 0.207912 -2.97815 0 0
M  V30 21 O -1.40126 -0.809017 0 0
M  V30 22 C -0.994522 0.104528 0 0
M  V30 23 O -0 -0 0 0
M  V30 24 C 5.40406 0.0218524 0 0
M  V30 25 O 7.13611 -0.978148 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 25
M  V30 6 2 4 5
M  V30 7 1 4 24
M  V30 8 1 5 13
M  V30 9 1 5 6
M  V30 10 2 6 7
M  V30 11 1 6 9
M  V30 12 1 7 8
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 1 12 13
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 17 23
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 18 21
M  V30 26 2 19 20
M  V30 27 1 21 22
M  V30 28 1 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
麦冬	Liriope Equivalent plant: Liriope spicata var prol	Ophiopogon japonicus
通花根	Ricepaperplant Root	Tetrapanax papyriferus

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