CAS号:1125758-85-1-A-804598 - N-cyano-N''-[(1s)-1-phenylethyl]-N'-5-quinolinyl-guanidine-科华智慧

1. 主信息

英文名:	N-cyano-N''-[(1s)-1-phenylethyl]-N'-5-quinolinyl-guanidine
中文名:	A-804598
CAS编号:	1125758-85-1
化学分子式：	C₁₉H₁₇N₅
化学分子量：	315.4 g/mol
SMILES：	CC(C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3
来源：	合成化合物
结构类型：	-
其它名称或标识：	(3H)2-cyano-1-((1S)-1-phenylethyl)-3-quinolin-5-ylguanidine 2-cyano-1-((1S)-1-phenylethyl)-3-quinolin-5-ylguanidine A-804598 A804598

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	99%	480	-20℃	现货	-
科华智慧	10mg	99%	760	-20℃	现货	-
科华智慧	25mg	99%	1520	-20℃	现货	-
科华智慧	50mg	99%	2880	-20℃	现货	-
科华智慧	100mg	99%	4320	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 41 43 0 1 0 0 0 0 0999 V2000 0.7398 1.1765 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 0.3270 -1.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -1.3396 0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 2.0914 0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 4.2779 0.9721 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 0.4160 -1.2526 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3576 -0.4806 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 0.3563 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -0.0839 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 0.0783 -2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -0.9006 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 1.1465 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -0.0084 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 -0.1078 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -1.6805 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.2683 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 -1.2501 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -0.8126 -2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 -0.9348 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 -2.5075 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.1826 2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6155 -2.1347 1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.9772 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 3.2627 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 1.4437 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 0.7570 -3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 0.1572 -2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 -0.9428 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 1.7841 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 0.3388 -2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 0.8238 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -2.0012 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.8827 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -1.8780 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 -1.0970 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 -0.6448 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -3.4432 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 0.0773 3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 -2.7790 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 -1.3598 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 1.9510 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 23 2 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 4 41 1 0 0 0 0 5 24 3 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine

4.2 InChl

InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1

4.3 InChlKey

PQYCRDPLPKGSME-AWEZNQCLSA-N

4.4 Canonical SMILES

CC(C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3

4.5 lsomeric SMILES

C[C@@H](C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3

4.6 SDF文件

补充中

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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