CAS号:80-97-7-二氢胆固醇 - Dihydrocholesterol-科华智慧

1. 主信息

英文名:	Dihydrocholesterol
中文名:	二氢胆固醇
CAS编号:	80-97-7
化学分子式：	C₂₇H₄₈O
化学分子量：	388.7 g/mol
SMILES：	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
来源：	-
结构类型：	-
其它名称或标识：	5 alpha Cholestan 3 alpha ol 5 alpha Cholestan 3 beta ol 5 alpha-Cholestan-3 alpha-ol 5 alpha-Cholestan-3 beta-ol 5 beta Cholestan 3 beta ol

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%	320	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1024	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	128	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	448	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 76 79 0 1 0 0 0 0 0999 V2000 -7.4989 1.6076 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.0780 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1224 -0.6691 -0.8967 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4029 -0.8051 -0.8296 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9338 0.1150 0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5039 0.0764 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2947 -0.8787 -0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3394 -0.1261 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 0.4742 -0.9776 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1944 -0.1409 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -1.4404 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -0.4552 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -1.4628 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -0.4522 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 1.1248 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -2.5443 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -1.4694 0.9003 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6032 0.5992 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 -1.3251 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5307 1.3018 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 1.6102 0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7933 -1.2006 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.9050 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 0.2732 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 0.4713 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9856 1.9524 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 2.7025 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 2.6443 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 0.3974 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -1.8479 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 1.1464 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 0.2048 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.9005 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 -0.3784 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 1.4777 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -1.0975 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 0.6295 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -0.9548 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -2.4613 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -1.1711 -2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 0.5330 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -2.4907 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -0.8604 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 -0.1157 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.4730 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 2.0977 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 0.8478 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -2.7736 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -2.7645 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -3.2655 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -2.5599 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 0.9270 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -0.3735 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -1.4078 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -2.1278 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -1.5483 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 0.4087 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8075 2.1127 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 2.6173 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -1.6568 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -1.7277 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 0.1723 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -1.0666 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -1.4270 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 0.7395 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.7814 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7882 0.7131 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 -0.0189 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -0.0326 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0211 1.9854 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 2.1695 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 3.6976 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 2.8455 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 2.0907 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 3.6496 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 2.7575 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

4.2 InChl

InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

4.3 InChlKey

QYIXCDOBOSTCEI-QCYZZNICSA-N

4.4 Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

4.5 lsomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.65839 -6.9145 0 0
M  V30 2 C 5.68439 -6.91478 0 0
M  V30 3 C 5.19763 -7.75842 0 0
M  V30 4 C 5.19715 -6.07141 0 0
M  V30 5 C 5.68391 -5.22776 0 0
M  V30 6 C 5.19667 -4.3844 0 0
M  V30 7 C 4.22267 -4.38467 0 0
M  V30 8 C 3.73591 -5.22832 0 0
M  V30 9 C 4.22239 -3.41068 0 0
M  V30 10 C 5.06547 -2.92294 0 0
M  V30 11 C 5.0652 -1.94854 0 0
M  V30 12 C 3.37757 -1.94902 0 0
M  V30 13 C 3.37785 -2.92342 0 0
M  V30 14 C 2.53359 -3.41116 0 0
M  V30 15 C 1.68905 -2.9239 0 0
M  V30 16 C 1.68877 -1.9495 0 0
M  V30 17 C 2.53303 -1.46176 0 0
M  V30 18 C 2.53275 -0.486773 0 0
M  V30 19 C 1.68821 0.000482104 0 0
M  V30 20 C 0.84395 -0.487255 0 0
M  V30 21 C 0.844229 -1.46225 0 0
M  V30 22 C 0.000556858 -1.94998 0 0
M  V30 23 C -0.843394 -1.46273 0 0
M  V30 24 C -0.843672 -0.487737 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 O -1.70991 0.0118921 0 0
M  V30 27 C 0.844514 -2.46225 0 0
M  V30 28 C 3.37814 -3.92342 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 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 13
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 17
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 28
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 27
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 24 26
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
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii

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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