CAS号:127-47-9-维生素A醋酸酯 - Retinyl acetate-科华智慧

1. 主信息

英文名:	Retinyl acetate
中文名:	维生素A醋酸酯
CAS编号:	127-47-9
化学分子式：	C₂₂H₃₂O₂
化学分子量：	328.5 g/mol
SMILES：	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
来源：	-
结构类型：	-
其它名称或标识：	9-cis-retinyl acetate all-trans-retinyl acetate Dagravit A Forte Dif Vitamin A Masivo QLT091001

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	25g	BR，32.5万IU/g，颗粒	64	点击购买	2-8℃	现货	-
科华智慧	100g	BR，32.5万IU/g，颗粒	208	点击购买	2-8℃	现货	-
科华智慧	500g	BR，32.5万IU/g，颗粒	784	点击购买	2-8℃	现货	-
科华智慧	5g	100万IU/g，油状	40	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 56 56 0 0 0 0 0 0 0999 V2000 -7.1136 -0.7617 0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2041 -0.1823 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 0.5000 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 -0.5530 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2214 -1.4073 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -0.1143 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 -2.1619 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -1.3326 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 1.6641 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 1.0426 2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 0.7100 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -2.0299 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 0.2109 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 0.9671 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 2.4602 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 0.2873 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 0.8210 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 0.0423 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 0.4806 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 -0.4495 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 1.9520 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5114 -0.2577 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4753 -0.6601 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9670 -1.2279 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4626 -1.2155 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7263 -0.0615 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0014 -2.1214 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6469 -0.7845 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -3.0180 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 -2.5703 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2927 2.0395 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 1.3567 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7341 2.5139 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 0.2652 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 1.3984 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 1.8861 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 1.7698 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -2.6793 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -1.3456 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 -2.6711 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -0.8421 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 2.9703 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 2.9121 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 2.6927 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 -0.7945 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 1.8897 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -1.0293 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -1.4919 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 2.5279 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 2.2109 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 2.3017 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.8313 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8029 0.7859 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5392 -0.6679 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -2.2851 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0564 -1.1414 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate

4.2 InChl

InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+

4.3 InChlKey

QGNJRVVDBSJHIZ-QHLGVNSISA-N

4.4 Canonical SMILES

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C

4.5 lsomeric SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -7.77156e-16 0 0
M  V30 2 C 0.866025 -0.5 0 0
M  V30 3 C 0.866025 -1.5 0 0
M  V30 4 C 4.44089e-16 -2 0 0
M  V30 5 C -0.866025 -1.5 0 0
M  V30 6 C -0.866025 -0.5 0 0
M  V30 7 C 0 -0 0 0
M  V30 8 C -0.5 -2.86603 0 0
M  V30 9 C 0.5 -2.86603 0 0
M  V30 10 C 1.73205 -2 0 0
M  V30 11 C 1.73205 -3 0 0
M  V30 12 C 0.866025 -3.5 0 0
M  V30 13 C 0.866025 -4.5 0 0
M  V30 14 C 8.88178e-16 -5 0 0
M  V30 15 C 1.77636e-15 -6 0 0
M  V30 16 C 0.866025 -6.5 0 0
M  V30 17 C 1.73205 -6 0 0
M  V30 18 C 2.59808 -6.5 0 0
M  V30 19 O 3.4641 -6 0 0
M  V30 20 C 4.33013 -6.5 0 0
M  V30 21 O 5.19615 -6 0 0
M  V30 22 C 4.33013 -7.5 0 0
M  V30 23 C 0.866025 -7.5 0 0
M  V30 24 C 8.88178e-16 -3 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 10
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 12 24
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 16 23
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 20 22
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