CAS号:112500-90-0-6-醛基异麦冬黄酮A - 6-Aldehydo-isoophiopogonone A-科华智慧

1. 主信息

英文名:	6-Aldehydo-isoophiopogonone A
中文名:	6-醛基异麦冬黄酮A
CAS编号:	112500-90-0
化学分子式：	C₁₉H₁₄O₇
化学分子量：	354.3 g/mol
SMILES：	CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	6-aldehydo-isoophiopogonone A

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2640	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 40 43 0 0 0 0 0 0 0999 V2000 1.3670 2.3685 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 -2.1548 0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 -0.4151 1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.3027 -0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -1.1447 -1.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 0.4161 1.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -3.2065 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 1.0759 -1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 1.1363 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 0.0200 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 1.2519 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 0.7109 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 -0.0973 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 1.3860 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -1.0844 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 2.2442 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -0.6286 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 0.2849 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 -0.9473 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -0.9135 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 1.7289 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 0.0799 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 1.4130 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 2.7036 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 -1.8314 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -2.0938 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 0.3768 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 2.0463 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 3.1937 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -1.4239 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 2.7719 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0438 2.1926 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 2.6150 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 3.0565 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 3.4934 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -2.3232 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 -2.2205 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 -1.9393 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -3.0142 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 1.3191 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 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-oxochromene-6-carbaldehyde

4.2 InChl

InChI=1S/C19H14O7/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/h2-3,5-7,21,23H,4,8H2,1H3

4.3 InChlKey

RTHZSGZAVUIROF-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C(=C(C2=C1OC=C(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 0
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 2 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