CAS号:58-95-7-乙酸维生素E - Alpha-Tocopherol Acetate-科华智慧

1. 主信息

英文名:	Alpha-Tocopherol Acetate
中文名:	乙酸维生素E
CAS编号:	58-95-7
化学分子式：	C₃₁H₅₂O₃
化学分子量：	472.7 g/mol
SMILES：	CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C
来源：	-
结构类型：	-
其它名称或标识：	3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol Acetate, Tocopherol alpha Tocopherol alpha Tocopherol Acetate alpha Tocopherol Hemisuccinate

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	GC≥97%	216	点击购买	2-8℃	现货	-
科华智慧	25g	BR，96%	80	点击购买	2-8℃	现货	-
科华智慧	100g	BR，96%	240	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 86 87 0 1 0 0 0 0 0999 V2000 -0.0840 -1.6877 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 0.1875 -1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.0776 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -2.7089 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7804 -2.5931 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -2.4888 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -2.3478 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 -1.9440 -0.6989 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1513 -2.2671 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -2.4426 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -0.5731 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -4.0851 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -1.5722 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -1.2578 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 0.5984 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 1.9610 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 3.1840 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0420 -3.0800 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 2.9794 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -1.0888 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.4421 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 2.7549 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.0436 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -0.2826 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 4.4328 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.4963 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -1.4220 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -0.0809 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 2.1903 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 0.9178 -2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 1.8872 2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 3.3712 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.4270 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 1.8555 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.7356 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -3.4812 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -1.5263 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -3.2653 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -3.1480 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -1.4068 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -1.9147 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -3.2308 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -1.5365 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -2.0546 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -3.4517 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 -0.3956 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 -0.5844 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -4.8968 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -4.2163 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -4.2144 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 0.4308 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 0.6244 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.8994 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 2.1360 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 3.3180 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 -2.9561 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 -4.0563 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -3.0905 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 2.1497 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 3.8670 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 3.6353 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 1.9028 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 4.3243 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 5.3140 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 4.6281 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 1.6472 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 3.3619 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -0.7793 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -1.2990 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.4700 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 0.9797 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -0.2286 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -0.6880 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 1.3094 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.5393 -3.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 0.9632 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 1.9385 -2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 2.7450 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 1.6378 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 1.0341 3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 4.3075 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 3.4970 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.2080 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 1.1190 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 1.9682 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 2.8192 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 33 1 0 0 0 0 3 33 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 34 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate

4.2 InChl

InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

4.3 InChlKey

ZAKOWWREFLAJOT-CEFNRUSXSA-N

4.4 Canonical SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C

4.5 lsomeric SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -3 0 0
M  V30 2 C -1.73205 -2 0 0
M  V30 3 C -2.59808 -1.5 0 0
M  V30 4 C -2.59808 -0.5 0 0
M  V30 5 C -1.73205 -5.82867e-16 0 0
M  V30 6 C -0.866025 -0.5 0 0
M  V30 7 C -0.866025 -1.5 0 0
M  V30 8 O -4.21244e-16 -2 0 0
M  V30 9 C 0.866025 -1.5 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C 0 0 0 0
M  V30 12 C 1.36603 -2.36603 0 0
M  V30 13 C 1.86603 -1.5 0 0
M  V30 14 C 2.36603 -2.36603 0 0
M  V30 15 C 3.36603 -2.36603 0 0
M  V30 16 C 3.86603 -1.5 0 0
M  V30 17 C 4.86603 -1.5 0 0
M  V30 18 C 3.36603 -0.633975 0 0
M  V30 19 C 3.86603 0.232051 0 0
M  V30 20 C 3.36603 1.09808 0 0
M  V30 21 C 3.86603 1.9641 0 0
M  V30 22 C 4.86603 1.9641 0 0
M  V30 23 C 3.36603 2.83013 0 0
M  V30 24 C 3.86603 3.69615 0 0
M  V30 25 C 3.36603 4.56218 0 0
M  V30 26 C 3.86603 5.4282 0 0
M  V30 27 C 4.86603 5.4282 0 0
M  V30 28 C 3.36603 6.29423 0 0
M  V30 29 C -1.73205 1 0 0
M  V30 30 O -3.4641 -7.21645e-16 0 0
M  V30 31 C -4.33013 -0.5 0 0
M  V30 32 O -5.19615 -1.30451e-15 0 0
M  V30 33 C -4.33013 -1.5 0 0
M  V30 34 C -3.4641 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 34
M  V30 6 2 4 5
M  V30 7 1 4 30
M  V30 8 1 5 6
M  V30 9 1 5 29
M  V30 10 1 6 11
M  V30 11 2 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 12
M  V30 16 1 9 13
M  V30 17 1 10 11
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 23
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 1 26 27
M  V30 32 1 26 28
M  V30 33 1 30 31
M  V30 34 2 31 32
M  V30 35 1 31 33
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