CAS号:20170-32-5-3,5-二叔丁基-4-羟基苯基丙酸 - 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid-科华智慧

1. 主信息

英文名:	3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
中文名:	3,5-二叔丁基-4-羟基苯基丙酸
CAS编号:	20170-32-5
化学分子式：	C₁₇H₂₆O₃
化学分子量：	278.4 g/mol
SMILES：	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	4-hydroxy-3,5-di-tert-butylphenylpropionic acid beta-(4-hydroxy-3,5-di-tert-butyl)phenylpropionic acid beta-(4-hydroxy-3,5-di-tert-butyl)phenylpropionic acid, potassium salt beta-(4-hydroxy-3,5-di-tert-butylphenyl)propionic acid beta-(4-hydroxy-3,5-di-tertbutylphenyl) propionic acid

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	250mg	HPLC≥98%	696	2-8℃	现货	-
科华智慧	5g	98%	36	2-8℃	现货	-
科华智慧	25g	98%	80	2-8℃	现货	-
科华智慧	100g	98%	212	2-8℃	现货	-
科华智慧	500g	98%	680	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 46 46 0 0 0 0 0 0 0999 V2000 -3.0998 0.0439 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 -0.0814 1.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 0.0081 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 2.5381 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 -2.4841 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 1.1865 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 -1.1902 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 0.0266 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -0.0089 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 1.2078 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -1.2079 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 3.6880 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 2.6431 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 2.7560 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -3.6050 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -2.9666 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -2.4568 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -0.0279 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -0.0432 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.0261 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 2.0961 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -2.1296 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 3.7043 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 3.6864 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 4.6553 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 2.4221 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 3.6605 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 1.9781 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 3.7699 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 2.6238 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.0678 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -3.2934 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -3.9141 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -4.5161 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -2.2389 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -3.9247 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -3.0991 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -2.0392 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -1.9281 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -3.4770 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -0.8987 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 0.8399 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 0.8353 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -0.9453 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -0.3025 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 -0.0825 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 20 1 0 0 0 0 2 46 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid

4.2 InChl

InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

4.3 InChlKey

WPMYUUITDBHVQZ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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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
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
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