CAS号:51828-10-5-2’’-O-甲基异甘草苷元 - 1-(4-Hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one-科华智慧

1. 主信息

英文名:	1-(4-Hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
中文名:	2’’-O-甲基异甘草苷元
CAS编号:	51828-10-5
化学分子式：	C₁₆H₁₄O₄
化学分子量：	270.28 g/mol
SMILES：	COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=C(C=C2)O
来源：	-
结构类型：	-
其它名称或标识：	-

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 34 35 0 0 0 0 0 0 0999 V2000 3.3759 -1.9455 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 2.3614 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 -2.0200 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7954 1.0387 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -0.0286 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -0.6022 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 1.3483 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -0.8640 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -0.4253 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 0.2007 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 1.5775 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 2.1514 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -0.2356 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -0.9382 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 0.9511 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -1.3095 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 1.4430 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -0.8176 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 0.5586 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -2.4440 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 1.8334 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -0.1869 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 3.2222 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.7683 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -1.9646 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 1.6768 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -2.3854 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 2.5159 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1300 -1.5169 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -3.5278 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -2.0466 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -2.2813 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 1.8034 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4050 0.2888 0.5730 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 8 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 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 22 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 3 0 0 0 13 24 1 0 0 0 0 14 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

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

4.2 InChl

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

4.3 InChlKey

PACBGANPVNHGNP-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=C(C=C2)O

4.5 lsomeric SMILES

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 -1.5 0 0
M  V30 2 O 3.4641 -1 0 0
M  V30 3 C 3.4641 -0 0 0
M  V30 4 C 2.59808 0.5 0 0
M  V30 5 C 2.59808 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 C 4.33013 0.5 0 0
M  V30 9 O 5.19615 2 0 0
M  V30 10 C 1.73205 -1.11022e-16 0 0
M  V30 11 O 0.866025 0.5 0 0
M  V30 12 C 1.73205 -1 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C 7.21645e-16 -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 -1.11022e-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 10 12
M  V30 13 2 12 13
M  V30 14 1 13 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
白鲳	Drug Sweetflag	Acorus calamus
降香	Odoriferous Rosewood	Lignum Dalbergiae odoriferae Rosewood
降真香	Odorate Rosewood Equivalent plant: Dalbergia sisso	Dalbergia odorifera
莲须	Lotus stamen	Stamen Nelumbinis
猕猴桃根	Actinidia Chinensis Planch	-
南鹤虱	Fructus Carotae	-
欧细辛	Asarabacca	Asarum europaeum
胖大海	Boat-fruited Sterculia Seed	Semen Sterculiae Lychnophorae
肉豆蔻	Nutmeg	Semen Myristicae
石菖蒲	Grassleaf Sweetflag Rhizome	Rhizoma Acori Talarinowii

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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