CAS号:4197-97-1-松属素查尔酮 - Pinocembrin chalcone-科华智慧

1. 主信息

英文名:	Pinocembrin chalcone
中文名:	松属素查尔酮
CAS编号:	4197-97-1
化学分子式：	C₁₅H₁₂O₄
化学分子量：	256.25 g/mol
SMILES：	C1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2O)O)O
来源：	-
结构类型：	-
其它名称或标识：	2',4',6'-trihydroxychalcone pinocembrin chalcone

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	5mg	HPLC≥98%	1600	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 1.9126 1.1478 2.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -1.8393 -1.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 1.1532 -0.9829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -1.8654 1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -0.3503 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.6468 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -0.8569 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -0.8906 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 1.1552 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -0.3483 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 0.6576 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 -0.1439 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -0.2287 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -0.6961 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 1.1592 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -0.9174 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 1.6890 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -0.3877 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 0.9156 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 1.9392 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 -0.7352 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.6124 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 -1.5616 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 1.8051 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -1.9357 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 2.7053 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4395 -0.9897 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 1.3284 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 0.6845 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -2.0536 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 0.6957 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 8 2 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 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+

4.3 InChlKey

LOYXTWZXLWHMBX-VOTSOKGWSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)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 -5.19615 -3 0 0
M  V30 2 C -5.19615 -2 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -3.4641 -2 0 0
M  V30 5 C -3.4641 -3 0 0
M  V30 6 C -4.33013 -3.5 0 0
M  V30 7 C -2.59808 -1.5 0 0
M  V30 8 C -2.59808 -0.5 0 0
M  V30 9 C -1.73205 1.11022e-15 0 0
M  V30 10 O -1.73205 1 0 0
M  V30 11 C -0.866025 -0.5 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C -1.44329e-15 -2 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0 0 0 0
M  V30 17 O 1.44329e-15 1 0 0
M  V30 18 O 1.73205 -2 0 0
M  V30 19 O -1.73205 -2 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 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 1 11 16
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 12 19
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 18
M  V30 19 2 15 16
M  V30 20 1 16 17
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