CAS号:77-53-2-雪松醇 - Cedrol-科华智慧

1. 主信息

英文名:	Cedrol
中文名:	雪松醇
CAS编号:	77-53-2
化学分子式：	C₁₅H₂₆O
化学分子量：	222.37 g/mol
SMILES：	CC1CCC2C13CCC(C(C3)C2(C)C)(C)O
来源：	侧柏
结构类型：	倍半萜类
其它名称或标识：	8-epicedrol cedrol

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≥98%	50	点击购买	2-8℃	现货	-
科华智慧	5g	97%	72	点击购买	2-8℃	现货	-
科华智慧	25g	97%	198	点击购买	2-8℃	现货	-
科华智慧	100g	97%	640	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 42 44 0 1 0 0 0 0 0999 V2000 -3.1720 0.1410 -0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 0.5228 0.1047 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7108 -0.8851 -0.5461 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5841 -1.4904 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -0.2587 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0513 0.4281 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 0.6544 0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2855 1.6241 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 0.7711 -0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0510 -1.5921 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.4499 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 1.3506 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.6233 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -2.1246 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 2.0138 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 1.9181 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 -0.7659 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -0.6134 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 1.4027 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -0.1865 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.4061 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 1.7301 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 2.5903 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -2.3695 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -2.0463 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -0.7358 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.1357 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 2.2719 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 0.6693 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -2.9870 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -3.4793 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -2.3066 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -3.0085 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -2.4474 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -1.4520 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 2.3058 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 2.7883 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 1.9941 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 2.5181 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 1.5230 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 2.5939 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -0.2492 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol

4.2 InChl

InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1

4.3 InChlKey

SVURIXNDRWRAFU-OGMFBOKVSA-N

4.4 Canonical SMILES

CC1CCC2C13CCC(C(C3)C2(C)C)(C)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.319529 -3.0587 0 0
M  V30 2 C 0.512814 -2.14937 0 0
M  V30 3 C 1.38815 -1.75964 0 0
M  V30 4 C 1.28799 -0.806715 0 0
M  V30 5 C 0.350757 -0.607499 0 0
M  V30 6 C -0.128331 -1.4373 0 0
M  V30 7 C -0.958096 -1.91639 0 0
M  V30 8 C -1.7879 -1.4373 0 0
M  V30 9 C -1.78794 -0.479128 0 0
M  V30 10 C -0.958176 -4.00496e-05 0 0
M  V30 11 C -0.128371 -0.479128 0 0
M  V30 12 C 0 0 0 0
M  V30 13 C 0.468874 0.812172 0 0
M  V30 14 C -0.468916 0.812147 0 0
M  V30 15 C -2.60011 -0.0102543 0 0
M  V30 16 O -2.60009 -0.948044 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 12
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 9 15
M  V30 14 1 9 16
M  V30 15 1 10 11
M  V30 16 1 10 12
M  V30 17 1 12 13
M  V30 18 1 12 14
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
安息香	Benzoin	Benzoinum
巴戟天	Morindae Officilis Radix	-
八角茴香	Chinese Star Anise	Fructus Anisi Stellati
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
柏子仁	seed of Chinese Arborvitae	Semen Biotae
半夏	tuber of Pinellia	Rhizoma Pinelliae
北刘寄奴	Siphonostegiae Herba	-
北美圆柏	Red Cedar	Juniperus virginiana

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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