CAS号:668270-12-0-Linagliptin - Linagliptin-科华智慧

1. 主信息

英文名:	Linagliptin
中文名:	Linagliptin
CAS编号:	668270-12-0
化学分子式：	C₂₅H₂₈N₈O₂
化学分子量：	472.5 g/mol
SMILES：	CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	(R)-8-(3-amino-piperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione 1356, BI 1H-purine-2,6-dione, 8-((3r)-3-amino-1-piperidinyl)-7-(2-butynyl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)- BI 1356 BI-1356

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%	192	-20℃	现货	-
科华智慧	100mg	≥99%	31	-20℃	现货	-
科华智慧	500mg	≥99%	76	-20℃	现货	-
科华智慧	1g	≥99%	120	-20℃	现货	-
科华智慧	5g	≥99%	358	-20℃	现货	-
科华智慧	25g	≥99%	1760	-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 63 67 0 1 0 0 0 0 0999 V2000 -0.3526 -0.1237 -2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 3.6619 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 0.3469 0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 0.2603 -0.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -2.7925 1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 1.9107 0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 2.9198 0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 1.7702 -0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 -0.4783 -1.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 1.4675 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -1.6945 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6361 -0.8156 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 -0.8783 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 0.3155 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 1.1721 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 0.8634 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 0.9731 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 1.9767 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.9076 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 0.7835 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 2.8501 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 1.6820 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 3.9700 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 -2.1481 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 0.8311 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -1.2466 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 0.6694 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 -0.7020 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -3.1650 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 -2.6160 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9707 -1.5150 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 1.3722 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -4.4017 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2091 -3.4312 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 -2.8804 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -2.1263 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -1.4020 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 -0.4526 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -1.5022 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 -0.5170 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 1.6469 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 1.9751 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 0.9233 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 -0.0462 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -2.4206 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 -3.3523 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -0.8099 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -0.9058 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 1.2657 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 2.6857 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 4.6352 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 4.5588 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 3.5089 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -3.0718 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6253 -1.1106 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 2.4438 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8679 1.2702 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 0.9771 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -5.2613 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -4.5755 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -4.3552 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2513 -4.4962 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7202 -3.5118 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 25 2 0 0 0 0 9 26 1 0 0 0 0 10 25 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 3 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

4.2 InChl

InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

4.3 InChlKey

LTXREWYXXSTFRX-QGZVFWFLSA-N

4.4 Canonical SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

4.5 lsomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

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