CAS号:116291-82-8-6-醛基异麦冬黄烷酮A - Aldehydoisoophiopogonanone A, 6--科华智慧

1. 主信息

英文名:	Aldehydoisoophiopogonanone A, 6-
中文名:	6-醛基异麦冬黄烷酮A
CAS编号:	116291-82-8
化学分子式：	C₁₉H₁₆O₇
化学分子量：	356.3 g/mol
SMILES：	CC1=C(C(=C(C2=C1OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O
来源：	麦冬
结构类型：	其他黄酮类
其它名称或标识：	6-formyl-isoophiopogonanone 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	5mg	HPLC≥98%	1600	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	2800	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 42 45 0 1 0 0 0 0 0999 V2000 -0.7431 -1.6572 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 2.4287 0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 -1.4281 0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 2.2733 0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 -0.2323 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 -2.0770 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 1.8996 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.4921 0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5167 1.2743 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -0.8920 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.2124 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 0.3562 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.0295 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 0.8955 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -1.8437 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 0.9259 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -0.1419 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 0.1047 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -1.2764 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 1.5964 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.4525 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 0.2303 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -3.3263 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 1.2616 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7715 -1.2831 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8452 0.6889 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 0.3970 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 1.1343 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 2.3554 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -1.4697 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 -0.8426 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -0.6833 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 2.4034 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -3.8353 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -3.6739 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 -3.6592 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 1.7968 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -2.2303 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 -1.0660 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6970 0.0020 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 2.5376 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -3.0151 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 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 26 40 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-8-methyl-4-oxo-2,3-dihydrochromene-6-carbaldehyde

4.2 InChl

InChI=1S/C19H16O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21,23H,4,7-8H2,1H3

4.3 InChlKey

BXBGUZJWTCKDJY-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C(=C(C2=C1OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.27009 -1.47815 0 0
M  V30 2 C 5.40406 -0.978148 0 0
M  V30 3 C 5.40406 0.0218524 0 0
M  V30 4 C 4.53804 0.521852 0 0
M  V30 5 C 3.67201 0.0218524 0 0
M  V30 6 C 3.67201 -0.978148 0 0
M  V30 7 C 4.53804 -1.47815 0 0
M  V30 8 O 4.53804 -2.47815 0 0
M  V30 9 C 3.67201 -2.97815 0 0
M  V30 10 C 2.80599 -2.47815 0 0
M  V30 11 C 2.80599 -1.47815 0 0
M  V30 12 O 1.93996 -0.978148 0 0
M  V30 13 C 1.93996 -2.97815 0 0
M  V30 14 C 1.07394 -2.47815 0 0
M  V30 15 C 1.07394 -1.47815 0 0
M  V30 16 C 0.207912 -0.978148 0 0
M  V30 17 C -0.658114 -1.47815 0 0
M  V30 18 C -0.658114 -2.47815 0 0
M  V30 19 C 0.207912 -2.97815 0 0
M  V30 20 O -1.40126 -0.809017 0 0
M  V30 21 C -0.994522 0.104528 0 0
M  V30 22 O -0 -0 0 0
M  V30 23 O 2.80599 0.521852 0 0
M  V30 24 C 4.53804 1.52185 0 0
M  V30 25 O 5.40406 2.02185 0 0
M  V30 26 O 6.27009 0.521852 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 26
M  V30 6 2 4 5
M  V30 7 1 4 24
M  V30 8 1 5 6
M  V30 9 1 5 23
M  V30 10 1 6 11
M  V30 11 2 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 16 22
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 1 17 20
M  V30 26 2 18 19
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 2 24 25
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

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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