CAS号:94-62-2-胡椒碱 - Piperine-科华智慧

1. 主信息

英文名:	Piperine
中文名:	胡椒碱
CAS编号:	94-62-2
化学分子式：	C₁₇H₁₉NO₃
化学分子量：	285.34 g/mol
SMILES：	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
来源：	大叶蒟山蒟蒌叶胡椒荜拔
结构类型：	哌啶类生物碱
其它名称或标识：	((1-5-(1,3)-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine (1-(5-(1,3)-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine 1-piperoylpiperidine piperine piperine, (E,E)-isomer

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%	70	点击购买	2-8℃	现货	-
科华智慧	1g	BR，98%	48	点击购买	2-8℃	现货	-
科华智慧	5g	BR，98%	96	点击购买	2-8℃	现货	-
科华智慧	25g	BR，98%	400	点击购买	2-8℃	现货	-
科华智慧	100g	BR，98%	1120	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 40 42 0 0 0 0 0 0 0999 V2000 -3.5473 1.9894 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 -1.7499 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -0.5197 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 -0.0685 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 -1.3815 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6591 0.1264 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.9195 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 0.4831 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 -1.5203 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 0.7817 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 0.1963 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 0.9709 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 -0.6855 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 0.8136 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.0169 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -0.3094 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 0.4870 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 1.2568 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 1.5369 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.1344 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 -1.6391 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 -1.8799 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.6114 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 0.6286 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6905 0.4882 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -3.0108 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 -1.5243 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 1.5708 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 0.0675 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 -2.0046 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -1.8779 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.8221 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 1.9985 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -0.8829 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 -0.5543 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.4141 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 2.2891 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 1.6850 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 -2.5607 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0326 -1.5302 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

4.2 InChl

InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+

4.3 InChlKey

MXXWOMGUGJBKIW-YPCIICBESA-N

4.4 Canonical SMILES

C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3

4.5 lsomeric SMILES

C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.87926 1.69098 0 0
M  V30 2 C 7.01323 1.19098 0 0
M  V30 3 C 6.14721 1.69098 0 0
M  V30 4 N 6.14721 2.69098 0 0
M  V30 5 C 7.01323 3.19098 0 0
M  V30 6 C 7.87926 2.69098 0 0
M  V30 7 C 5.28118 3.19098 0 0
M  V30 8 O 5.28118 4.19098 0 0
M  V30 9 C 4.41516 2.69098 0 0
M  V30 10 C 4.41516 1.69098 0 0
M  V30 11 C 3.54913 1.19098 0 0
M  V30 12 C 3.54913 0.190983 0 0
M  V30 13 C 2.68311 -0.309017 0 0
M  V30 14 C 1.81708 0.190983 0 0
M  V30 15 C 0.951057 -0.309017 0 0
M  V30 16 C 0.951057 -1.30902 0 0
M  V30 17 C 1.81708 -1.80902 0 0
M  V30 18 C 2.68311 -1.30902 0 0
M  V30 19 O -1.11022e-15 -1.61803 0 0
M  V30 20 C -0.587785 -0.809017 0 0
M  V30 21 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 1 5 6
M  V30 8 2 7 8
M  V30 9 1 7 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 15 21
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 19
M  V30 21 2 17 18
M  V30 22 1 19 20
M  V30 23 1 20 21
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
荜茇	Piperis Longi Fructus	-
荜茇根	Radix Piperis longi	-
覆盆子	Rubi Fructus	-
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
胡椒	Pepper Fruit	Fructus Piperis
几内亚胡椒	Ashanti Pepper	Piper guineense
麻花	Hemp Fimble Flower	Cannabis sativa

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABCC4	13q32.1	26297981
AKT1	14q32.33	25444919
AKT1	14q32.33	28330809
CFTR	7q31.2	26297981
GSK3B	3q13.33	28330809
MANF	3p21.2	29378605
PPARG	3p25.2	28330809
TBP	6q27	29378605
TRPA1	8q21.11	24326980
TRPV1	17p13.2	24326980

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8. 相关疾病

疾病名称	疾病类型	参考文献
Fibrosis	phenotype	28330809
Nerve Degeneration	phenotype	29378605

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