CAS号:61828-53-3-2-(2-phenylethyl)chromone - 2-(2-Phenylethyl)chromone-科华智慧

1. 主信息

英文名:	2-(2-Phenylethyl)chromone
中文名:	2-(2-phenylethyl)chromone
CAS编号:	61828-53-3
化学分子式：	C₁₇H₁₄O₂
化学分子量：	250.29 g/mol
SMILES：	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-(2-phenylethyl)chromone

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	640	-20℃	现货	-
科华智慧	5mg	98%	448	-20℃	现货	-
科华智慧	10mg	98%	704	-20℃	现货	-
科华智慧	25mg	98%	1152	-20℃	现货	-
科华智慧	50mg	98%	1792	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 33 35 0 0 0 0 0 0 0999 V2000 -0.2543 0.1893 0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 2.0704 -1.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 2.1640 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 2.0394 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.5203 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 0.6123 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 0.0825 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -0.4990 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 2.1892 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 1.4954 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 0.0272 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -0.0874 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -0.6669 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.8372 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 -2.0051 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -2.5891 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -1.2914 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -1.4060 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -2.0080 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 1.7320 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 3.2300 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 2.5285 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 2.5980 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 3.2311 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 0.5763 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.3719 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -0.2295 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -2.3000 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 -2.5941 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -3.6311 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 -1.7604 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 -1.9637 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -3.0348 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(2-phenylethyl)chromen-4-one

4.2 InChl

InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2

4.3 InChlKey

VNZNWFQJBFLELF-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 3.5 0 0
M  V30 2 C -1.73205 3 0 0
M  V30 3 C -1.73205 2 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -3.4641 2 0 0
M  V30 6 C -3.4641 3 0 0
M  V30 7 C -2.59808 0.5 0 0
M  V30 8 C -1.73205 -8.88178e-16 0 0
M  V30 9 C -0.866025 0.5 0 0
M  V30 10 C -0.866025 1.5 0 0
M  V30 11 C -2.42655e-15 2 0 0
M  V30 12 O -4.08391e-15 3 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.73205 2 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 2.59808 0.5 0 0
M  V30 17 C 1.73205 6.66134e-16 0 0
M  V30 18 C 0.866025 0.5 0 0
M  V30 19 O 0 -0 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 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 19
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 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
白木香	Chinese Eaglewood	Aquilaria sinensis
蚕沙	Bombyx Mori L.	-
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
苦丁茶	Ilicis Cornutae Folium Immayuri	-
露兜竻花	Thatch Screwpine Flower	Pandanus tectorius
玫瑰花	Rose Flower	Flos Rosae Rugosae
水仙花	Chinese Narcissus Flower	Narcissus tazetta var. chinensis
乌药	Combined Spicebush Root	Radix Linderae

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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