CAS号:5950-12-9-荜茇宁 - Piperlonguminine-科华智慧

1. 主信息

英文名:	Piperlonguminine
中文名:	荜茇宁
CAS编号:	5950-12-9
化学分子式：	C₁₆H₁₉NO₃
化学分子量：	273.33 g/mol
SMILES：	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2
来源：	-
结构类型：	其他含氮化合物
其它名称或标识：	2,4-pentadienamide, 5-(1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-, (2E,4E) piperlonguminin piperlonguminine

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	5mg	HPLC≥98%	1280	点击购买	-20°C	现货	-
科华智慧	20mg	HPLC≥98%	3840	点击购买	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 39 40 0 0 0 0 0 0 0999 V2000 4.6775 -2.1553 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -0.5016 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 1.9097 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -0.1399 -0.7039 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8406 -0.8151 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 0.1491 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 -0.7026 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 -2.2623 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -0.8856 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 0.0586 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 0.8253 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -0.5311 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 0.7777 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 1.4095 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 1.7955 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 -1.9043 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 1.2559 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.2304 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 0.5050 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 0.9813 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8991 -0.5294 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 0.0647 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2282 1.1833 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 -1.3166 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 0.3319 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 -1.0409 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 -2.6413 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 -2.3513 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3622 -2.9180 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -1.0376 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -1.3122 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 2.1501 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 2.8551 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -2.3414 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 -2.3955 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 2.2687 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 -0.7819 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.4999 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 1.9929 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 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)-N-(2-methylpropyl)penta-2,4-dienamide

4.2 InChl

InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+

4.3 InChlKey

WHAAPCGHVWVUEX-GGWOSOGESA-N

4.4 Canonical SMILES

CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2

4.5 lsomeric SMILES

CC(C)CNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.81708 6.19098 0 0
M  V30 2 C 0.951057 5.69098 0 0
M  V30 3 C 0.0850311 6.19098 0 0
M  V30 4 C 0.951057 4.69098 0 0
M  V30 5 N 1.81708 4.19098 0 0
M  V30 6 C 1.81708 3.19098 0 0
M  V30 7 O 0.951057 2.69098 0 0
M  V30 8 C 2.68311 2.69098 0 0
M  V30 9 C 2.68311 1.69098 0 0
M  V30 10 C 3.54913 1.19098 0 0
M  V30 11 C 3.54913 0.190983 0 0
M  V30 12 C 2.68311 -0.309017 0 0
M  V30 13 C 1.81708 0.190983 0 0
M  V30 14 C 0.951057 -0.309017 0 0
M  V30 15 C 0.951057 -1.30902 0 0
M  V30 16 C 1.81708 -1.80902 0 0
M  V30 17 C 2.68311 -1.30902 0 0
M  V30 18 O 1.11022e-15 -1.61803 0 0
M  V30 19 C -0.587785 -0.809017 0 0
M  V30 20 O 0 -0 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 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 12 17
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 1 14 20
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 1 15 18
M  V30 19 2 16 17
M  V30 20 1 18 19
M  V30 21 1 19 20
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	-
厚朴	Officinal Magnolia Equivalent plant: Magnolia bilo	Magnolia officinalis
山药	Common Yam Rhizome	Rhizoma Dioscoreae

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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