CAS号:5986-55-0-- - (1S,3S,6R,7R,8R)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol-科华智慧

1. 主信息

英文名:	(1S,3S,6R,7R,8R)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
中文名:	-
CAS编号:	5986-55-0
化学分子式：	C₁₅H₂₆O
化学分子量：	222.37 g/mol
SMILES：	C[C@@H]1CC[C@]2([C@]3([C@@H]1C[C@@H](C2(C)C)CC3)C)O
来源：	-
结构类型：	-
其它名称或标识：	patchouli alcohol patchoulol

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	GC≥98%	80	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 1.3726 -0.4482 -2.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 0.9937 -0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5197 -0.4317 -0.8699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2011 0.8490 0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3876 -0.7698 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.2711 1.5489 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5121 0.3606 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 2.0258 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 1.6793 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -0.0797 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5855 -1.4622 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -1.4772 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 1.5511 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -2.2022 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 -0.6980 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -0.1617 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 1.8416 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -0.0087 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -0.5991 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 1.0719 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 3.0358 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 2.0705 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 1.7651 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 2.4115 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.3519 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -2.4750 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -1.2718 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.0176 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -2.0650 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 0.8693 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 1.7592 -2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 2.4922 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -2.3866 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -2.3907 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -2.9573 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -0.7577 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -1.5298 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 0.2257 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -1.3581 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -0.6477 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 -0.7366 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.8386 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 12 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 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3S,6R,7R,8R)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol

4.2 InChl

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

4.3 InChlKey

GGHMUJBZYLPWFD-OGMFBOKVSA-N

4.4 Canonical SMILES

C[C@@H]1CC[C@]2([C@]3([C@@H]1C[C@@H](C2(C)C)CC3)C)O

4.5 lsomeric SMILES

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 1.81716 0.683564 0 0
M  V30 2 C 1.24356 0.0341904 0 0
M  V30 3 C 1.32721 -0.805609 0 0
M  V30 4 C 0.373278 -1.63764 0 0
M  V30 5 C -0.39485 -1.63764 0 0
M  V30 6 C -0.798763 -1.64054 0 0
M  V30 7 C -0.796338 -0.678513 0 0
M  V30 8 C -1.77598 -0.136189 0 0
M  V30 9 C -1.36603 -0.122378 0 0
M  V30 10 C -0.372295 -0.672504 0 0
M  V30 11 C 0.483898 0.0156043 0 0
M  V30 12 C 0 0 0 0
M  V30 13 C 0.277078 -1.24611 0 0
M  V30 14 C -2.02122 -2.86873 0 0
M  V30 15 C -1.5481 -2.07552 0 0
M  V30 16 O -0.415093 -2.50384 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 5 16
M  V30 9 1 6 7
M  V30 10 1 6 14
M  V30 11 1 6 15
M  V30 12 1 7 12
M  V30 13 1 7 8
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 10 13
M  V30 18 1 11 12
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