CAS号:104594-70-9-咖啡酸苯乙酯 - Caffeic acid phenethyl ester-科华智慧

1. 主信息

英文名:	Caffeic acid phenethyl ester
中文名:	咖啡酸苯乙酯
CAS编号:	104594-70-9
化学分子式：	C₁₇H₁₆O₄
化学分子量：	284.31 g/mol
SMILES：	C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O
来源：	-
结构类型：	简单苯丙素类
其它名称或标识：	caffeic acid phenethyl ester caffeic acid phenyl ester CAPE compound CAPEEE phenethyl 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%	280	点击购买	-20℃	现货	-
科华智慧	100mg	HPLC≥98%	960	点击购买	-20℃	现货	-
科华智慧	1g	98%	40	点击购买	-20℃	现货	-
科华智慧	5g	98%	100	点击购买	-20℃	现货	-
科华智慧	25g	98%	304	点击购买	-20℃	现货	-
科华智慧	100g	98%	960	点击购买	-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 37 38 0 0 0 0 0 0 0999 V2000 1.8039 -1.2836 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -0.6583 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2031 2.0447 0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -2.8841 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 -1.3410 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.0006 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -2.0613 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 0.0756 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 1.1298 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 -0.3461 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 1.3141 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 2.3682 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 2.4603 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -0.9029 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 1.0106 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -1.1794 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -0.1031 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -1.8226 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 1.2536 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 1.8104 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -0.8843 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.1901 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -1.9696 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -3.0348 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -2.2179 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -0.8118 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 1.0698 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 1.3858 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 3.2608 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 3.4246 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 -1.9600 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 1.4918 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -2.1140 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 2.8667 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 0.0175 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 0.0381 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 2.9519 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 36 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+

4.3 InChlKey

SWUARLUWKZWEBQ-VQHVLOKHSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -3.5 0 0
M  V30 2 C 5.19615 -3 0 0
M  V30 3 C 5.19615 -2 0 0
M  V30 4 C 6.06218 -1.5 0 0
M  V30 5 C 6.9282 -2 0 0
M  V30 6 C 6.9282 -3 0 0
M  V30 7 C 6.06218 -0.5 0 0
M  V30 8 C 5.19615 6.10623e-16 0 0
M  V30 9 O 4.33013 -0.5 0 0
M  V30 10 C 3.4641 7.77156e-16 0 0
M  V30 11 O 3.4641 1 0 0
M  V30 12 C 2.59808 -0.5 0 0
M  V30 13 C 1.73205 5.55112e-17 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 3.36042e-15 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -1.73205 -2 0 0
M  V30 21 O 5.04063e-15 -3 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 10
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 16 21
M  V30 20 1 17 18
M  V30 21 1 17 20
M  V30 22 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
蜂胶	Propolis	Apis mellifera ligustica
红母鸡草	Hookedhairypod Tickclover	Desmodium gangeticum
黄花子	Cordateleaf Sida	Sida cordifolia
景天三七	Sedum Aizoon L.	-
麻黄	Ephedra	Herba Ephedrae

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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