CAS号:886989-88-4-Piperlotine C - 1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine-科华智慧

1. 主信息

英文名:	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine
中文名:	Piperlotine C
CAS编号:	886989-88-4
化学分子式：	C₁₆H₂₁NO₄
化学分子量：	291.34 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)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%	1440	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 3.2479 -2.1781 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 2.4895 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -2.0373 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 0.6704 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 -0.1472 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 0.6061 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 1.6105 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5660 -0.6457 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 1.2826 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.9771 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -0.3556 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -1.1200 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -0.6495 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -1.5748 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 0.7088 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 1.1542 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -1.1294 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 0.2351 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 3.2110 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -2.5557 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 1.4023 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 0.9516 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3918 0.4462 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 1.4308 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 2.6489 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -1.3056 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.2166 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 1.5032 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 1.8159 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 0.6849 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -2.1662 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -2.6400 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 1.4529 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 2.8124 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 3.1672 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 4.2559 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 -3.0899 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 -3.2588 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -1.7515 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 1.1408 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 1.1564 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 2.4763 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+

4.3 InChlKey

TYFKYDTUEMTUNY-VOTSOKGWSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2

4.5 lsomeric SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCCC2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.16671 2.49452 0 0
M  V30 2 O -5.30068 2.99452 0 0
M  V30 3 C -4.43466 2.49452 0 0
M  V30 4 C -3.56863 2.99452 0 0
M  V30 5 C -2.7026 2.49452 0 0
M  V30 6 C -2.7026 1.49452 0 0
M  V30 7 C -3.56863 0.994522 0 0
M  V30 8 C -4.43466 1.49452 0 0
M  V30 9 O -5.30068 0.994522 0 0
M  V30 10 C -6.16671 1.49452 0 0
M  V30 11 O -3.56863 -0.0054781 0 0
M  V30 12 C -4.43466 -0.505478 0 0
M  V30 13 C -1.83658 2.99452 0 0
M  V30 14 C -0.970554 2.49452 0 0
M  V30 15 C -0.970554 1.49452 0 0
M  V30 16 O -1.83658 0.994522 0 0
M  V30 17 N -0.104528 0.994522 0 0
M  V30 18 C 0.809017 1.40126 0 0
M  V30 19 C 1.47815 0.658114 0 0
M  V30 20 C 0.978148 -0.207912 0 0
M  V30 21 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 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 21
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 22 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

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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