CAS号:20380-11-4-27-羟基胆固醇 - 27-Hydroxycholesterol-科华智慧

1. 主信息

英文名:	27-Hydroxycholesterol
中文名:	27-羟基胆固醇
CAS编号:	20380-11-4
化学分子式：	C₂₇H₄₆O₂
化学分子量：	402.7 g/mol
SMILES：	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO
来源：	-
结构类型：	-
其它名称或标识：	(25R)-26-hydroxycholesterol (25R)-cholest-5-ene-3 beta,26-diol (3 beta,25R)-cholest-5-ene-3,26-diol 26-hydroxycholesterol, (25R) 27-hydroxycholesterol

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%	1296	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 75 78 0 1 0 0 0 0 0999 V2000 7.6961 1.7984 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4402 3.7440 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -1.2970 -0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1605 -0.3851 1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6918 -0.4312 1.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2355 -0.0202 -0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9644 -1.0518 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0045 -0.7840 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -0.0891 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5964 -0.7484 2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -0.7712 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -1.0634 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 0.5029 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -2.0114 -0.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1035 -2.7946 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 0.5310 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 0.7098 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 0.7971 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -1.5514 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 0.8516 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 0.9651 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -1.6605 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 1.6573 -0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8048 -1.9901 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 -0.2684 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 -0.0133 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 1.3441 -0.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0096 2.4951 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3311 1.5348 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 0.6575 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -1.4486 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 1.0389 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -0.0279 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 0.2338 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -1.3950 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -1.6245 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 0.0722 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -0.3062 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -1.8067 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -2.0352 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -0.3118 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 1.4593 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 0.0469 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -3.0372 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -2.9654 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 -3.2245 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -3.3930 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 1.6841 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 0.1868 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 1.2568 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -1.6268 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 -2.1772 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -2.0058 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 1.4104 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 -0.0805 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 0.0250 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 1.5862 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 -2.4091 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -1.7541 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 2.6639 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -2.6320 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -0.9793 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -2.4048 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -0.1592 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.4820 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 0.9088 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3976 -0.0710 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9435 -0.8130 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7975 1.3734 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 2.4026 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 2.5364 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 2.4419 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4600 1.6007 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9296 0.6907 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2670 3.9848 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 66 1 0 0 0 0 2 28 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

4.2 InChl

InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

4.3 InChlKey

FYHRJWMENCALJY-YSQMORBQSA-N

4.4 Canonical SMILES

CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

4.5 lsomeric SMILES

C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38317 -7.8009 0 0
M  V30 2 C 2.53877 -7.31371 0 0
M  V30 3 C 2.53849 -6.33884 0 0
M  V30 4 C 3.38261 -5.85116 0 0
M  V30 5 C 3.38234 -4.87629 0 0
M  V30 6 C 4.22646 -4.38861 0 0
M  V30 7 C 5.07086 -4.8758 0 0
M  V30 8 C 4.22618 -3.41374 0 0
M  V30 9 C 5.07002 -2.92556 0 0
M  V30 10 C 5.06974 -1.95029 0 0
M  V30 11 C 3.38061 -1.95077 0 0
M  V30 12 C 3.38088 -2.92604 0 0
M  V30 13 C 2.53586 -3.41422 0 0
M  V30 14 C 1.69056 -2.92653 0 0
M  V30 15 C 1.69029 -1.95125 0 0
M  V30 16 C 2.53531 -1.46308 0 0
M  V30 17 C 2.53503 -0.48721 0 0
M  V30 18 C 1.68973 0.000482536 0 0
M  V30 19 C 0.844708 -0.487692 0 0
M  V30 20 C 0.844986 -1.46356 0 0
M  V30 21 C 0.000557357 -1.95173 0 0
M  V30 22 C -0.84415 -1.46404 0 0
M  V30 23 C -0.844429 -0.488175 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -1.7106 0.011578 0 0
M  V30 26 C 0.845272 -2.46356 0 0
M  V30 27 C 3.38117 -3.92604 0 0
M  V30 28 C 1.69464 -7.80139 0 0
M  V30 29 O 0.85024 -7.31419 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 2 28
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 8 12
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 27
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 28 29
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