CAS号:389572-70-7-Piperlotine A - Piperlotine A-科华智慧

1. 主信息

英文名:	Piperlotine A
中文名:	Piperlotine A
CAS编号:	389572-70-7
化学分子式：	C₁₄H₁₇NO₂
化学分子量：	231.29 g/mol
SMILES：	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	5mg	HPLC≥98%	1600	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 34 35 0 0 0 0 0 0 0999 V2000 2.4099 2.1529 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 -0.9794 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.0819 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -0.6007 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.7598 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 0.6005 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -1.3803 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 0.9239 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 0.2807 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 0.9355 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 0.4314 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -0.9235 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 1.3235 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -1.3998 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 0.8474 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 -0.5143 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3472 -0.0199 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -0.7263 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 -0.5116 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -1.8002 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -2.7289 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 1.4240 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 0.9750 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.7693 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -1.7213 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -0.6825 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.9101 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -1.6519 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 2.3872 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -2.4621 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 1.5895 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 0.7077 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2943 -0.5638 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3340 0.4614 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

4.2 InChl

InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+

4.3 InChlKey

JYEDISZKFNNREA-RMKNXTFCSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C=CC(=O)N2CCCC2

4.5 lsomeric SMILES

COC1=CC=C(C=C1)/C=C/C(=O)N2CCCC2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.97572 2.90674 0 0
M  V30 2 O -6.97572 1.90674 0 0
M  V30 3 C -6.1097 1.40674 0 0
M  V30 4 C -5.24367 1.90674 0 0
M  V30 5 C -4.37765 1.40674 0 0
M  V30 6 C -4.37765 0.406737 0 0
M  V30 7 C -5.24367 -0.0932634 0 0
M  V30 8 C -6.1097 0.406737 0 0
M  V30 9 C -3.51162 -0.0932634 0 0
M  V30 10 C -2.6456 0.406737 0 0
M  V30 11 C -1.77957 -0.0932634 0 0
M  V30 12 O -1.77957 -1.09326 0 0
M  V30 13 N -0.913545 0.406737 0 0
M  V30 14 C -0.809017 1.40126 0 0
M  V30 15 C 0.169131 1.60917 0 0
M  V30 16 C 0.669131 0.743145 0 0
M  V30 17 C 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 11 13
M  V30 14 1 13 17
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 1 16 17
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