CAS号:66648-45-1-N-反式-对-香豆酰基去甲辛弗林 - N-trans-p-Coumaroyloctopamine-科华智慧

1. 主信息

英文名:	N-trans-p-Coumaroyloctopamine
中文名:	N-反式-对-香豆酰基去甲辛弗林
CAS编号:	66648-45-1
化学分子式：	C₁₇H₁₇NO₄
化学分子量：	299.32 g/mol
SMILES：	C1=CC(=CC=C1C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O
来源：	麦冬茄红丝线秃叶黄檗蒜
结构类型：	酰胺类
其它名称或标识：	N-4-coumaroyloctopamine N-p-coumaroyloctopamine

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	10mg	HPLC≥95%	960	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 39 40 0 1 0 0 0 0 0999 V2000 -4.4928 2.4353 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -3.8175 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 2.9184 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -1.9545 0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 1.4663 0.8436 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 1.7167 -0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3623 2.1809 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 0.2395 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -0.6064 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -0.2781 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -1.9696 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -1.6416 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 -2.4871 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.9016 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 0.9761 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.4060 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 1.2430 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -0.9261 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 0.9449 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -1.7192 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 0.1517 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -1.1803 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 1.9404 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 2.0438 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 3.2555 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -0.2178 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 0.3646 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 0.6058 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -2.6235 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -2.0321 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 3.3822 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 0.1140 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 2.1351 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -1.3945 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 1.9813 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -2.7576 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 0.5833 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -4.0006 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 -1.4212 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 2 0 0 0 0 4 22 1 0 0 0 0 4 39 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

4.2 InChl

InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+

4.3 InChlKey

VATOSFCFMOPAHX-XCVCLJGOSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -0.5 0 0
M  V30 2 C 5.19615 4.44089e-15 0 0
M  V30 3 C 6.06218 -0.5 0 0
M  V30 4 C 6.06218 -1.5 0 0
M  V30 5 C 5.19615 -2 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 3.4641 -2 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 1.73205 -2 0 0
M  V30 10 O 1.73205 -3 0 0
M  V30 11 N 0.866025 -1.5 0 0
M  V30 12 C 1.77636e-15 -2 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -0.866025 -0.5 0 0
M  V30 15 C -1.73205 -2.9976e-15 0 0
M  V30 16 C -1.73205 1 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -1.9984e-15 1 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -0.866025 2.5 0 0
M  V30 21 O -1.73205 -2 0 0
M  V30 22 O 6.9282 5.77316e-15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 22
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 21
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 20
M  V30 23 2 18 19
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