CAS号:98791-67-4-Bay-K-8644 ((R)-(+)-) - methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate-科华智慧

1. 主信息

英文名:	methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
中文名:	Bay-K-8644 ((R)-(+)-)
CAS编号:	98791-67-4
化学分子式：	C₁₆H₁₅F₃N₂O₄
化学分子量：	356.30 g/mol
SMILES：	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-, Methyl ester Bay K 8644 Bay K8644 Bay R 5417 Bay R5417

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	96%	1040	-20℃	现货	-
科华智慧	10mg	96%	1360	-20℃	现货	-
科华智慧	50mg	96%	5760	-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 40 41 0 1 0 0 0 0 0999 V2000 3.7528 0.1914 -1.3735 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -0.7827 -2.0458 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.3295 -1.5289 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 2.9291 -1.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 2.9034 1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 -2.5592 -2.2473 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0298 -3.2921 -0.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -0.3102 0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -2.4812 -1.0127 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.1085 -0.2816 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2353 1.0913 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -1.3628 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -0.3243 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 0.9405 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -1.4527 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -0.2132 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -0.6373 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 2.4108 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 2.0451 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -2.6688 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -0.4175 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 0.1223 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -0.8417 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -0.7318 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 4.2206 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 0.1334 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 -0.3809 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.7291 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 3.0122 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 1.8083 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 2.1627 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 -3.5544 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -2.4747 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -2.9177 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -0.3368 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -1.0863 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -0.8909 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 4.1738 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 4.9505 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 4.5270 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 6 -1 9 1

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4. 国际命名与标识

4.1 IUPAC Name

methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

4.2 InChl

InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m1/s1

4.3 InChlKey

ZFLWDHHVRRZMEI-CYBMUJFWSA-N

4.4 Canonical SMILES

CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC

4.5 lsomeric SMILES

CC1=C([C@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC

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