CAS号:864825-21-8-Carbamic acid, [(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-, phenylmethyl ester - (S)-benzyl 1-(4-phenyl-1H-imidazol-2-yl)ethylcarbamate-科华智慧

1. 主信息

英文名:	(S)-benzyl 1-(4-phenyl-1H-imidazol-2-yl)ethylcarbamate
中文名:	Carbamic acid, [(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-, phenylmethyl ester
CAS编号:	864825-21-8
化学分子式：	C₁₉H₁₉N₃O₂
化学分子量：	321.4 g/mol
SMILES：	CC(C1=NC=C(N1)C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
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	100mg	98%	1280	-20℃	现货	-
科华智慧	500mg	98%	3520	-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 43 45 0 1 0 0 0 0 0999 V2000 2.9177 -0.5471 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -1.9854 -1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 -0.7400 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 -1.2680 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -0.9139 1.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -1.9827 -0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5698 -1.2138 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.0971 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -3.3979 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 0.5356 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 -0.2178 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -1.3306 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 1.6464 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 0.0382 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -0.5154 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 0.3838 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3497 2.2597 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 0.6514 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9927 1.7622 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 1.7430 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 -0.1398 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 2.5787 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 0.6956 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 2.0549 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -2.0811 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -0.8409 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -3.3809 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 -3.9540 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -3.9531 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -0.7072 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 0.1550 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 2.0575 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -0.8322 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -0.1464 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -1.5296 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 3.1253 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 0.2628 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 2.2396 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 2.1631 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -1.1967 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 3.6371 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 0.2880 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7517 2.7055 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

benzyl N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate

4.2 InChl

InChI=1S/C19H19N3O2/c1-14(21-19(23)24-13-15-8-4-2-5-9-15)18-20-12-17(22-18)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,20,22)(H,21,23)/t14-/m0/s1

4.3 InChlKey

IWDPWKLTLCLZLA-AWEZNQCLSA-N

4.4 Canonical SMILES

CC(C1=NC=C(N1)C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

4.5 lsomeric SMILES

C[C@@H](C1=NC=C(N1)C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

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