CAS号:5986-55-0-百秋李醇 - Patchouli alcohol-科华智慧

1. 主信息

英文名:	Patchouli alcohol
中文名:	百秋李醇
CAS编号:	5986-55-0
化学分子式：	C₁₅H₂₆O
化学分子量：	222.37 g/mol
SMILES：	CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O
来源：	广藿香
结构类型：	倍半萜类
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)	购买	环境要求	货期	说明
科华智慧	20mg	GC≥98%	80	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 1.3839 -0.2515 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 1.0413 0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5232 -0.3723 0.9047 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1942 0.8186 -0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3945 -0.7997 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 0.1604 -1.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5019 0.2395 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 2.0461 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 1.5926 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -0.0748 0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5874 -1.3765 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 -1.4466 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 1.6889 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -2.2721 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -0.7736 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -0.2202 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 1.7955 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -0.1892 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 0.8972 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -0.7376 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 2.1573 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 3.0450 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 2.2684 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 1.6721 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 0.4146 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 -1.1090 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 -2.3827 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -2.0990 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -1.9415 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 1.9563 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 2.6103 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 1.0392 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 -2.4512 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -2.5543 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -2.9739 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -1.5581 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -0.9349 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 0.1778 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -1.1400 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 0.7630 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -0.7635 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -0.7677 -0.5965 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

(1R,3R,6S,7S,8S)-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+/m0/s1

4.3 InChlKey

GGHMUJBZYLPWFD-CUZKYEQNSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O

4.5 lsomeric SMILES

C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)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 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
地锦草	all - grass of Humifuse Euphorbia	Herba Euphorbiae humifusae
冬瓜子	Benincasae Semen	-
鹅不食草	Small Centipeda Herb	Herba Centipedae
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae
甘松	rdostachys Root	Radix seu Rhizoma rdostachyos
广藿香	Pogostemon Cablin (Blanco) Benth.	-
广藿香叶	leaf of Cabline potchouli	Folium Pogostemonis
广藿香油	oil of Cabline potchouli	Oleum Pogostemonis
霍香	Wrinkled Gianthyssop	Agastache rugosus
金钱草	Christi Loosestrife	Herba Glechomae Longitubae

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7. 相关靶点

基因靶点	靶点位置	参考文献
BAX	19q13.33	28456683
BCL2	18q21.33	28456683
CLDN1	3q28	28456683
IDO1	8p11.21	28456683
MLKL	16q23.1	28456683
MUC1	1q22	28456683
MUC2	11p15.5	28456683
OCLN	5q13.2	28456683
RIPK3	14q12	28456683
TJP1	15q13.1	28456683

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8. 相关疾病

疾病名称	疾病类型	参考文献
Colitis	disease	28456683

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