CAS号:24211-30-1-杜鹃素 - 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethylchroman-4-one-科华智慧

1. 主信息

英文名:	5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethylchroman-4-one
中文名:	杜鹃素
CAS编号:	24211-30-1
化学分子式：	C₁₇H₁₆O₅
化学分子量：	300.30 g/mol
SMILES：	CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)C)O
来源：	兴安杜鹃北栽秧花东方荚果蕨樱草杜鹃长序缬草
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	farrerol

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	20mg	HPLC≥99%	480	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 38 40 0 1 0 0 0 0 0999 V2000 -0.2621 -0.6359 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 3.1433 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 2.1396 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -2.6091 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 -0.6333 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 0.4702 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6262 1.7746 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 0.8115 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -0.4491 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 2.0180 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.1755 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -1.5978 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 0.9264 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.2263 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -1.4852 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -2.9522 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 0.0418 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0313 0.0374 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 -0.1155 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -0.2305 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 -0.2347 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -0.3687 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 0.5425 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 2.6146 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 1.7466 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 -2.9671 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -3.7290 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -3.2310 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 0.1466 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 0.1263 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 0.7717 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 -0.9495 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7985 -0.0814 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 -0.3336 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 -0.3425 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 2.0866 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -2.4171 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 -0.6962 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 22 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3

4.3 InChlKey

DYHOLQACRGJEHX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)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 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 1.5 0 0
M  V30 2 C 5.19615 1 0 0
M  V30 3 C 5.19615 -3.10862e-15 0 0
M  V30 4 C 4.33013 -0.5 0 0
M  V30 5 C 3.4641 -1.55431e-15 0 0
M  V30 6 C 3.4641 1 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 O 4.33013 2.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 O 2.59808 2.5 0 0
M  V30 11 C 1.73205 1 0 0
M  V30 12 C 1.73205 -8.88178e-16 0 0
M  V30 13 O 2.59808 -0.5 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 3.33067e-16 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -1.73205 -2 0 0
M  V30 21 C 4.33013 -1.5 0 0
M  V30 22 O 6.06218 -0.5 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 22
M  V30 6 2 4 5
M  V30 7 1 4 21
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 12 13
M  V30 17 1 12 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 2 18 19
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