CAS号:20069-09-4-荜茇酰胺 - Piperlongumine-科华智慧

1. 主信息

英文名:	Piperlongumine
中文名:	荜茇酰胺
CAS编号:	20069-09-4
化学分子式：	C₁₇H₁₉NO₅
化学分子量：	317.34 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O
来源：	-
结构类型：	其他含氮化合物
其它名称或标识：	5,6-dihydro-1-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-2(1H)pyridinone Piperlongumine piplartine

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%	576	点击购买	2-8℃	现货	-
科华智慧	100mg	≥98%	720	点击购买	2-8℃	现货	-
科华智慧	250mg	≥98%	1600	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	4800	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 43 0 0 0 0 0 0 0999 V2000 -2.9269 -2.6137 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 1.8875 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 -0.8255 0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -0.2186 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 1.8623 -1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 0.4065 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.7386 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -0.4142 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -0.9689 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -0.1936 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 0.9248 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -0.8334 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 0.5483 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 0.2839 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.0379 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 1.4581 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -0.8124 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -1.2761 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 0.9946 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6938 -0.3726 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 -0.3557 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -3.4687 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 2.2110 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 1.6098 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.0376 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 -0.0565 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -1.2121 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9013 -1.4954 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -1.2460 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -0.7605 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 2.0929 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 2.5253 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -1.4886 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6094 -0.0817 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5046 0.4928 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7161 -1.1637 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -4.4955 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -3.4170 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -3.2835 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 2.6787 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 1.3155 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 2.9211 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

4.2 InChl

InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+

4.3 InChlKey

VABYUUZNAVQNPG-BQYQJAHWSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -5 0 0
M  V30 2 O 4.33013 -4.5 0 0
M  V30 3 C 4.33013 -3.5 0 0
M  V30 4 C 3.4641 -3 0 0
M  V30 5 C 3.4641 -2 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -2 0 0
M  V30 8 C 5.19615 -3 0 0
M  V30 9 O 6.06218 -3.5 0 0
M  V30 10 C 6.9282 -3 0 0
M  V30 11 O 6.06218 -1.5 0 0
M  V30 12 C 6.06218 -0.5 0 0
M  V30 13 C 2.59808 -1.5 0 0
M  V30 14 C 2.59808 -0.5 0 0
M  V30 15 C 1.73205 4.44089e-16 0 0
M  V30 16 O 1.73205 1 0 0
M  V30 17 N 0.866025 -0.5 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C 1.9984e-15 -2 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -9.99201e-16 1 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 13
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 11 12
M  V30 14 2 13 14
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 15 17
M  V30 18 1 17 22
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
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	-
长柄胡椒	Longstalk Pepper	Piper sulvaticum
刺槐花	Black Locust Flower	Robinia pseudoacacia
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
胡椒	Pepper Fruit	Fructus Piperis
蓬子菜	Yellow Bedstraw	Galium verum
手掌参	Conic Gymnadenia Equivalent plant: Coeloglossum vi	Gymnadenia conopsea

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7. 相关靶点

基因靶点	靶点位置	参考文献
LINC01391	3q22.3	31207322

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8. 相关疾病

疾病名称	疾病类型	参考文献
Neoplasm Invasiveness	phenotype	31207322

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