CAS号:53188-07-1-水溶性维生素E

1. 主信息

英文名:	Trolox
中文名:	水溶性维生素E
CAS编号:	53188-07-1
化学分子式：	C₁₄H₁₈O₄
化学分子量：	250.29 g/mol
SMILES：	CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C
来源：	-
结构类型：	-
其它名称或标识：	(+--)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (+--)-trolox (R,S)-6-hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic acid 2h-1-benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl- 2h-1-benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (+--)-

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%	288	点击购买	2-8℃	现货	-
科华智慧	500mg	98%	224	点击购买	2-8℃	现货	-
科华智慧	1g	98%	312	点击购买	2-8℃	现货	-
科华智慧	5g	98%	680	点击购买	2-8℃	现货	-
科华智慧	25g	98%	2320	点击购买	2-8℃	现货	-
科华智慧	100g	98%	6400	点击购买	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 36 37 0 1 0 0 0 0 0999 V2000 1.1451 1.0647 0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -0.9838 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -0.6209 -1.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 0.5834 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 0.2083 0.4769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0344 -1.1660 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -1.8573 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -0.8966 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 0.4859 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -1.3827 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 1.3670 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 0.9236 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 0.8734 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -0.5010 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 0.0976 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -2.8551 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 2.8454 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.8141 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -1.0322 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -1.8150 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -2.7036 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -2.2447 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 0.3281 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 1.8815 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 1.1586 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -3.2341 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -3.0881 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -3.4295 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 3.1135 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 3.2730 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 3.3374 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 2.6061 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 1.3232 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 2.2647 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 -1.8811 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.7061 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 35 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 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 14 1 0 0 0 0 13 18 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

4.2 InChl

InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)

4.3 InChlKey

GLEVLJDDWXEYCO-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C

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 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 1.5 0 0
M  V30 2 C -4.996e-16 1 0 0
M  V30 3 C 0.866025 1.5 0 0
M  V30 4 C 1.73205 1 0 0
M  V30 5 C 1.73205 6.66134e-16 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 C 3.4641 6.66134e-16 0 0
M  V30 8 C 3.4641 1 0 0
M  V30 9 O 2.59808 1.5 0 0
M  V30 10 C 4.4641 1 0 0
M  V30 11 C 3.9641 1.86603 0 0
M  V30 12 O 4.9641 1.86603 0 0
M  V30 13 O 3.4641 2.73205 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0 -0 0 0
M  V30 16 O -0.866025 -0.5 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C 0.866025 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 18
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 14
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 10
M  V30 14 1 8 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 2 14 15
M  V30 18 1 14 17
M  V30 19 1 15 16
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