CAS号:1374743-00-6-Trilaciclib - Trilaciclib-科华智慧

1. 主信息

英文名:	Trilaciclib
中文名:	Trilaciclib
CAS编号:	1374743-00-6
化学分子式：	C₂₄H₃₀N₈O
化学分子量：	446.5 g/mol
SMILES：	CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6
来源：	合成化合物
结构类型：	-
其它名称或标识：	2'-((5-(4-Methyl-1-piperazinyl)-2-pyridinyl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one cosela Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-methyl-1-piperazinyl)-2-pyridinyl)amino)- trilaciclib

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	98%	800	-20°C	现货	-
科华智慧	10mg	98%	1120	-20°C	现货	-
科华智慧	25mg	98%	2080	-20°C	现货	-
科华智慧	100mg	98%	6240	-20°C	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 68 0 0 0 0 0 0 0999 V2000 -6.8870 -1.1145 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -0.2305 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 -2.4548 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 1.3093 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 3.6426 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 0.1660 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 -1.4762 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 3.0251 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.9414 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 -1.5614 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -1.6025 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -1.9291 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -2.5791 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -2.9261 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -3.2292 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -3.2417 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 -0.1058 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 1.0210 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 -1.2264 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 1.9579 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 1.2431 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 3.3034 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 2.6357 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -1.1362 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 0.3223 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -1.5279 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1428 -0.1156 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 0.9091 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 2.2913 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 -1.9042 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.2988 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 0.2838 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 3.0106 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.8204 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -1.4063 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 -2.0015 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 -1.1196 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -2.4152 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -3.6191 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -3.7443 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -2.8634 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -3.3605 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -4.0866 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2204 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -2.5035 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 -3.2865 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 1.6647 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 4.1173 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -1.9016 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -1.1047 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 1.3625 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 -0.2795 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -2.5445 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 -0.8619 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 0.5961 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -0.0762 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 4.0339 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1253 -1.9002 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 -1.2607 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4969 -2.9327 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 2.8437 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -0.7961 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 4.0953 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 46 1 0 0 0 0 4 18 2 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 23 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 57 1 0 0 0 0 9 29 2 0 0 0 0 9 32 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 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

4.2 InChl

InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)

4.3 InChlKey

PDGKHKMBHVFCMG-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6

4.5 lsomeric SMILES

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