CAS号:961-29-5-异甘草素 - Trihydroxychalcone-科华智慧

1. 主信息

英文名:	Trihydroxychalcone
中文名:	异甘草素
CAS编号:	961-29-5
化学分子式：	C₁₅H₁₂O₄
化学分子量：	256.25 g/mol
SMILES：	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
来源：	合欢黑龙骨滇黄精肉豆蔻皂荚
结构类型：	二氢查尔酮类
其它名称或标识：	2',4',4-trihydroxychalcone 6'-deoxychalcone GU 17 GU-17 isoliquiritigenin

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≥98%	50	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	2800	点击购买	2-8℃	现货	-
科华智慧	1g	≥96%(HPLC)	336	点击购买	2-8℃	现货	-
科华智慧	5g	≥96%(HPLC)	1190	点击购买	2-8℃	现货	-
科华智慧	25g	≥96%(HPLC)	2976	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 31 32 0 0 0 0 0 0 0999 V2000 -2.3962 -1.0144 2.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 1.6632 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -2.3316 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 1.3724 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -0.4080 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 -0.3988 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 -0.3794 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.1432 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 0.2382 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.0203 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -0.3949 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 0.3215 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 0.9389 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 0.9807 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 0.9890 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.1917 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 1.5841 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -0.5967 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.7913 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 0.2102 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -2.0758 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 0.6468 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 0.3505 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 1.4503 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 1.6446 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -2.2751 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 2.6662 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 -1.2194 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -1.4866 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 1.5862 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 2.3375 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+

4.3 InChlKey

DXDRHHKMWQZJHT-FPYGCLRLSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 1.5 0 0
M  V30 2 C -3.4641 1 0 0
M  V30 3 C -4.33013 1.5 0 0
M  V30 4 C -4.33013 2.5 0 0
M  V30 5 C -3.4641 3 0 0
M  V30 6 C -2.59808 2.5 0 0
M  V30 7 C -1.73205 3 0 0
M  V30 8 C -0.866025 2.5 0 0
M  V30 9 C -0.866025 1.5 0 0
M  V30 10 O -1.73205 1 0 0
M  V30 11 C -1.83187e-15 1 0 0
M  V30 12 C 0.866025 1.5 0 0
M  V30 13 C 1.73205 1 0 0
M  V30 14 C 1.73205 3.44169e-15 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C -0 -0 0 0
M  V30 17 O 2.59808 -0.5 0 0
M  V30 18 O 0.866025 2.5 0 0
M  V30 19 O -5.19615 1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 19
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 17
M  V30 20 2 15 16
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
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
柴胡	root of Chinese Thorowax	Radix Bupleuri
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
刺槐花	Black Locust Flower	Robinia pseudoacacia
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
蜂胶	Propolis	Apis mellifera ligustica
甘草	Root of Ural Licorice	Radix Glycyrrhizae
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
贯众	root of Chinese Angelica	Rhizoma Dryopteris crassirhizomae
光果甘草	Licorice	Glycyrrhiza glabra

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	31438982
CTTN	11q13.3	30285892
FGF2	4q28.1	31438982
IL1B	2q14.1	28610608
LRIG1	3p14.1	30081934
MIR301B	22q11.21	30081934
MMP2	16q12.2	31394829
MMP9	20q13.12	31394829
NFE2L2	2q31.2	28610608
NFKB1	4q24	28610608

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8. 相关疾病

疾病名称	疾病类型	参考文献
Cerebral Hemorrhage	phenotype	28610608
Corneal Neovascularization	disease	31438982
Glioma	disease	31438982
Lung Neoplasms	group	30285892
melanoma	disease	30081934

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