CAS号:74805-91-7-甲基麦冬黄烷酮B - Methylophiopogonanone B-科华智慧

1. 主信息

英文名:	Methylophiopogonanone B
中文名:	甲基麦冬黄烷酮B
CAS编号:	74805-91-7
化学分子式：	C₁₉H₂₀O₅
化学分子量：	328.4 g/mol
SMILES：	CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O
来源：	麦冬
结构类型：	其他黄酮类
其它名称或标识：	5,7-dihydroxy-6,8-dimethyl-3-(4-methoxybenzyl)chroman-4-one methylophiopogonanone B

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%	950	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 44 46 0 1 0 0 0 0 0999 V2000 0.8858 -1.5795 0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 2.5248 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 2.5055 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -1.7524 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 -0.5829 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 0.5001 0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5240 1.2595 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -0.8312 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 1.3002 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 0.5088 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -0.8869 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -1.6453 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 0.7698 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 1.1466 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 0.3824 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -1.0102 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -3.1396 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 1.3525 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -0.2675 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 1.0545 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 0.8981 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -0.7219 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 -0.1390 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 -1.6463 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 0.3266 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 2.3341 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 1.1922 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -1.4643 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -0.7006 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -3.5298 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 -3.5948 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -3.4802 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 2.1595 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.7235 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5425 0.7254 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 0.8292 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 2.1447 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2332 1.3554 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 -1.5289 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 2.9226 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -1.1926 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -2.5591 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 -1.3465 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1543 -1.8721 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1

4.3 InChlKey

UFMAZRUMVFVHLY-CYBMUJFWSA-N

4.4 Canonical SMILES

CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O

4.5 lsomeric SMILES

CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -3 0 0
M  V30 2 C -3.4641 -2 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -4.33013 -0.5 0 0
M  V30 5 C -3.4641 1.11022e-15 0 0
M  V30 6 C -2.59808 -0.5 0 0
M  V30 7 C -2.59808 -1.5 0 0
M  V30 8 O -1.73205 -2 0 0
M  V30 9 C -1.73205 1.30451e-15 0 0
M  V30 10 O -0.866025 -0.5 0 0
M  V30 11 C -1.73205 1 0 0
M  V30 12 C -2.59808 1.5 0 0
M  V30 13 O -3.4641 1 0 0
M  V30 14 C -0.866025 1.5 0 0
M  V30 15 C -2.51793e-16 1 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 C 1.73205 4.71845e-16 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0 0 0 0
M  V30 21 O 2.59808 -0.5 0 0
M  V30 22 C 3.4641 -7.21645e-16 0 0
M  V30 23 C -5.19615 8.88178e-16 0 0
M  V30 24 O -5.19615 -2 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 24
M  V30 6 2 4 5
M  V30 7 1 4 23
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 2 17 18
M  V30 23 1 18 19
M  V30 24 1 18 21
M  V30 25 2 19 20
M  V30 26 1 21 22
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
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