CAS号:74805-90-6-甲基麦冬高黄酮A - Methylophiopogonone A-科华智慧

1. 主信息

英文名:	Methylophiopogonone A
中文名:	甲基麦冬高黄酮A
CAS编号:	74805-90-6
化学分子式：	C₁₉H₁₆O₆
化学分子量：	340.3 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：	-

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%	1200	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 41 44 0 0 0 0 0 0 0999 V2000 -1.6464 2.1532 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -2.0423 0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 -0.2608 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -2.5479 -0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5949 -0.0547 1.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 -1.2533 -1.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 -0.2067 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 1.0671 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 1.0406 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 0.9925 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -0.2386 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.0456 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 0.7469 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 -1.3591 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 -1.3031 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -0.1038 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 2.1087 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -0.5773 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.8218 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 1.7882 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 0.1954 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 2.3275 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 1.5133 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -2.5304 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -1.6791 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 2.0562 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 0.3784 -2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 3.0861 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -1.3914 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 2.8187 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 2.6352 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 2.2115 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 3.1608 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 2.3116 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -3.3191 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7327 -2.3595 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 -2.8917 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -2.0145 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 -2.1943 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -3.2531 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7849 0.8326 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethylchromen-4-one

4.2 InChl

InChI=1S/C19H16O6/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/h3-4,6-7,20-21H,5,8H2,1-2H3

4.3 InChlKey

AUTZLTCWRDPAPV-UHFFFAOYSA-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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
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 2 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

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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

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6. 相关药材

中文名称	英文名称	拉丁文名称
寸冬	Root of Dwarf Lilyturf.	Radix Ophiopogonis
连心麦冬	Root of Dwarf Lilyturf.	Radix Ophiopogonis
麦冬	Liriope Equivalent plant: Liriope spicata var prol	Ophiopogon japonicus

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型