CAS号:77-40-7-2,2-二(4-羟基苯基)丁烷

1. 主信息

英文名:	Bisphenol B
中文名:	2,2-二(4-羟基苯基)丁烷
CAS编号:	77-40-7
化学分子式：	C₁₆H₁₈O₂
化学分子量：	242.31 g/mol
SMILES：	CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	2,2-bis(4-hydroxyphenyl)butane bisphenol B

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	100mg	HPLC≥98%	224	RT	现货	-
科华智慧	5g	98%	51	RT	现货	-
科华智慧	25g	98%	179	RT	现货	-
科华智慧	100g	98%	601	RT	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 4.7597 1.7605 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 2.1723 0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -1.2398 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -2.3926 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -0.4122 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -0.3037 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.9147 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -3.2553 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.6091 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.3689 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -0.7611 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -0.2011 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3504 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 1.2121 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -0.0197 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 0.6421 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 1.0360 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 1.3486 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -3.0780 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -1.9919 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -2.5519 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -1.1988 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.5583 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -3.9977 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -3.8056 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -2.6632 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.8747 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 0.2775 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -1.5661 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -0.7261 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 2.1719 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 1.7578 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -0.2684 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 0.7450 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 2.4496 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 2.5797 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[2-(4-hydroxyphenyl)butan-2-yl]phenol

4.2 InChl

InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

4.3 InChlKey

HTVITOHKHWFJKO-UHFFFAOYSA-N

4.4 Canonical SMILES

CCC(C)(C1=CC=C(C=C1)O)C2=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 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.633975 2.36603 0 0
M  V30 2 C -0.366025 2.36603 0 0
M  V30 3 C -0.866025 1.5 0 0
M  V30 4 C -1.73205 2 0 0
M  V30 5 C -1.36603 0.633975 0 0
M  V30 6 C -0.866025 -0.232051 0 0
M  V30 7 C -1.36603 -1.09808 0 0
M  V30 8 C -2.36603 -1.09808 0 0
M  V30 9 C -2.86603 -0.232051 0 0
M  V30 10 C -2.36603 0.633975 0 0
M  V30 11 O -2.86603 -1.9641 0 0
M  V30 12 C -4.44089e-16 1 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.73205 1 0 0
M  V30 15 C 1.73205 8.88178e-16 0 0
M  V30 16 C 0.866025 -0.5 0 0
M  V30 17 C -0 -0 0 0
M  V30 18 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 4
M  V30 4 1 3 5
M  V30 5 1 3 12
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 8 11
M  V30 12 2 9 10
M  V30 13 1 12 17
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 1 15 18
M  V30 19 2 16 17
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

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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