CAS号:87932-34-1-茴香酸对羟基苯乙酯 - 2-(4-Hydroxyphenyl)ethyl 4-methoxybenzoate-科华智慧

1. 主信息

英文名:	2-(4-Hydroxyphenyl)ethyl 4-methoxybenzoate
中文名:	茴香酸对羟基苯乙酯
CAS编号:	87932-34-1
化学分子式：	C₁₆H₁₆O₄
化学分子量：	272.29 g/mol
SMILES：	COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
来源：	羌活
结构类型：	苯乙醇类
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	10mg	HPLC≥99%	1280	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 36 37 0 0 0 0 0 0 0999 V2000 0.2570 1.6234 -0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9807 -1.7609 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -3.0478 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 3.0505 1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 1.9277 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 0.5965 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 2.5056 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 0.5642 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -0.5691 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 1.0273 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -0.6660 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -1.7993 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -1.8478 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 2.0040 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 1.4391 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -0.3214 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.8466 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 0.5021 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2585 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -3.1229 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 1.7993 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 2.6373 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 3.4787 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 2.6378 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 1.4792 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 -0.5430 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -0.6901 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -2.7163 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 2.4864 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 -0.6732 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 0.8288 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -2.2897 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -2.8938 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 -3.5065 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 -3.2633 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 -3.7099 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate

4.2 InChl

InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3

4.3 InChlKey

DSMAYKYXHOGICG-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C(=O)OCCC2=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 6.9282 -4 0 0
M  V30 2 O 6.9282 -3 0 0
M  V30 3 C 6.06218 -2.5 0 0
M  V30 4 C 5.19615 -3 0 0
M  V30 5 C 4.33013 -2.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -1 0 0
M  V30 8 C 6.06218 -1.5 0 0
M  V30 9 C 3.4641 -1 0 0
M  V30 10 O 3.4641 -4.4964e-15 0 0
M  V30 11 O 2.59808 -1.5 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 1.05525e-15 -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 -8.32667e-17 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 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 1 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
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii

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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