CAS号:480-39-7-乔松素 - Pinocembrin-科华智慧

1. 主信息

英文名:	Pinocembrin
中文名:	乔松素
CAS编号:	480-39-7
化学分子式：	C₁₅H₁₂O₄
化学分子量：	256.25 g/mol
SMILES：	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
来源：	甘草山杨革叶山姜大花哥纳香山橿
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	(+)-pinocoembrin 5,7-dihydroxy-flavanone 5,7-dihydroxyflavanone pinocembrin pinocembrine

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%	150	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%	2400	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 33 0 1 0 0 0 0 0999 V2000 -0.2534 -0.8393 -0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 2.9414 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 1.9496 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -2.7803 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 0.2935 0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6225 1.5557 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 0.6192 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -0.0157 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.8152 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -0.6436 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 0.7437 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -1.7871 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 0.5117 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -0.8274 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -0.4025 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -1.6651 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 0.2273 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -1.1118 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -0.5845 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.4142 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 2.4195 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 1.4502 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -2.7726 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 1.1472 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -1.2398 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -0.3162 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 0.6385 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -1.7413 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 -0.8052 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 1.8134 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -2.5124 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 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 19 29 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

4.3 InChlKey

URFCJEUYXNAHFI-ZDUSSCGKSA-N

4.4 Canonical SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

4.5 lsomeric SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 2.5 0 0
M  V30 2 C -0.866025 1.5 0 0
M  V30 3 O -1.73205 1 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -4.33013 2.5 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 2.5 0 0
M  V30 10 C -1.73205 3 0 0
M  V30 11 O -1.73205 4 0 0
M  V30 12 O -3.4641 4 0 0
M  V30 13 O -5.19615 1 0 0
M  V30 14 C 5.55112e-17 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 -3.33067e-16 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 14
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 12
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 14 19
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 17 18
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
大花哥纳香	Bigflower Goniothalamus	Goniothalamus griffithii
豆蔻	Round Cardamon Fruit	Fructus Amomi Rotundus
凤尾蕨	Nervous Brake	Pteris cretica var. nervosa [Syn. Pteris nervosa ]
甘草	Root of Ural Licorice	Radix Glycyrrhizae
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
构树果	Common Papermulberry Fruit	Broussonetia papyrifera
光果甘草	Licorice	Glycyrrhiza glabra
红豆蔻	Galanga Galangal Fruit	Fructus Galangae
胡椒	Pepper Fruit	Fructus Piperis
降香	Odoriferous Rosewood	Lignum Dalbergiae odoriferae Rosewood

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7. 相关靶点

基因靶点	靶点位置	参考文献
AGER	6p21.32	22989295
AGER	6p21.32	31035509
AKT1	14q32.33	29807112
APP	21q21.3	22989295
BCL2	18q21.33	22989295
CASP3	4q35.1	31035509
CASP7	10q25.3	31035509
ERN1	17q23.3	29807112
HSPB1	7q11.23	22989295
IL1B	2q14.1	28007523

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8. 相关疾病

疾病名称	疾病类型	参考文献
Encephalitis	disease	28455264
Intracranial Hemorrhage	group	28007523
melanoma	disease	29807112
Melanoma, Experimental	disease	29807112
Nerve Degeneration	phenotype	22989295
Skin Neoplasms	group	29807112

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