CAS号:34221-41-5-刺甘草查尔酮 - Echinatin-科华智慧

1. 主信息

英文名:	Echinatin
中文名:	刺甘草查尔酮
CAS编号:	34221-41-5
化学分子式：	C₁₆H₁₄O₄
化学分子量：	270.28 g/mol
SMILES：	COC1=C(C=CC(=C1)O)C=CC(=O)C2=CC=C(C=C2)O
来源：	甘草黄耆剑叶龙血树胀果甘草
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	echinatin

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%	600	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	768	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	5760	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 34 35 0 0 0 0 0 0 0999 V2000 3.4189 -1.9858 -0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 2.2189 0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -2.3867 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 1.4161 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.0163 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 -0.6270 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 1.4193 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -0.7173 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 -0.4871 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.1091 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 1.5003 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.1554 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -0.3198 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 -1.1539 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 0.8230 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -1.1574 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 1.4629 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 -0.5176 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 0.7925 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -2.5613 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 1.9739 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -1.6535 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -0.3409 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 3.2392 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 0.6003 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 1.3679 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 -2.1770 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 2.4821 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 -1.0446 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 -2.3706 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3487 -2.2528 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -3.6464 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 1.6092 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4110 2.3150 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 33 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 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 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+

4.3 InChlKey

QJKMIJNRNRLQSS-WEVVVXLNSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)O)C=CC(=O)C2=CC=C(C=C2)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)O)/C=C/C(=O)C2=CC=C(C=C2)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -4.5 0 0
M  V30 2 O 3.4641 -4 0 0
M  V30 3 C 3.4641 -3 0 0
M  V30 4 C 2.59808 -2.5 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 3.4641 -1 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 4.33013 -2.5 0 0
M  V30 9 O 5.19615 -1 0 0
M  V30 10 C 1.73205 -3 0 0
M  V30 11 C 0.866025 -2.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 O 1.73205 -1 0 0
M  V30 14 C 1.72085e-15 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 -2.55351e-15 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -2.59808 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 12 14
M  V30 15 1 14 19
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 17 20
M  V30 21 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
甘草	Root of Ural Licorice	Radix Glycyrrhizae
积甘草	Echinate Licorice	Glycyrrhiza echinata

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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