CAS号:102-37-4-咖啡酸乙酯 - Ethyl caffeate-科华智慧

1. 主信息

英文名:	Ethyl caffeate
中文名:	咖啡酸乙酯
CAS编号:	102-37-4
化学分子式：	C₁₁H₁₂O₄
化学分子量：	208.21 g/mol
SMILES：	CCOC(=O)C=CC1=CC(=C(C=C1)O)O
来源：	-
结构类型：	-
其它名称或标识：	caffeic acid ethyl ester ethyl caffeate ethyl trans-caffeate

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%	96	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 3.7738 0.4519 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -1.5442 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 1.1659 0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -1.7061 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -0.2100 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -1.1120 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 1.1501 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -0.6539 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 0.7061 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.6872 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 1.6080 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 0.0749 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 0.0443 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -0.5322 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 1.2441 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 -2.1749 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 1.8860 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -1.7495 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 2.6696 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 1.1328 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -0.7278 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -0.3605 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 0.9678 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 2.0323 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 1.6711 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 -1.0545 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 2.1308 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+

4.3 InChlKey

WDKYDMULARNCIS-GQCTYLIASA-N

4.4 Canonical SMILES

CCOC(=O)C=CC1=CC(=C(C=C1)O)O

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -1 0 0
M  V30 2 C 3.4641 -1.11022e-16 0 0
M  V30 3 O 2.59808 0.5 0 0
M  V30 4 C 1.73205 -6.66134e-16 0 0
M  V30 5 O 0.866025 0.5 0 0
M  V30 6 C 1.73205 -1 0 0
M  V30 7 C 0.866025 -1.5 0 0
M  V30 8 C 5.76889e-16 -1 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 C -1.73205 -1 0 0
M  V30 11 C -1.73205 -7.77156e-16 0 0
M  V30 12 C -0.866025 0.5 0 0
M  V30 13 C -0 -0 0 0
M  V30 14 O -2.59808 0.5 0 0
M  V30 15 O -2.59808 -1.5 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 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 8 13
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 10 15
M  V30 13 1 11 12
M  V30 14 1 11 14
M  V30 15 2 12 13
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
倒卵叶蒲公英根	Obovaleaf Dandelion Root	Taraxacum obovatum
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
黄连	rhizome of Chinese Goldthread	Rhizoma Coptidis
假百合	Hyacinth Falselily	Notholirion hyacinthinum [Syn. Notholirion bulbuli
酒	Ethanol	Vinum
猫须草	Spicate Clerodendranthus	Clerodendranthus spicatus
南川冠唇花	Prain Microtoena	Microtoena prainiana
蒲公英	Mongolian Dandelion	Taraxacum mongolicum
茄根	root of Garden Eggplant	Radix Solani melongee

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型