CAS号:263717-53-9-PPT - Propyl pyrazole triol-科华智慧

1. 主信息

英文名:	Propyl pyrazole triol
中文名:	PPT
CAS编号:	263717-53-9
化学分子式：	C₂₄H₂₂N₂O₃
化学分子量：	386.4 g/mol
SMILES：	CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	1,3,5-tris(4-hydroxyphenyl)-4-propyl-1H-pyrazole 1,3,5-trisHOPhPP 4,4',4''-(4-propyl-((1)H)-pyrazole-1,3,5-triyl) tris-phenol 4,4',4''-(4-propyl-(1H)-pyrazole-1,3,5-triyl)trisphenol phenol, 4,4',4''-(4-propyl-1H-pyrazole-1,3,5-triyl)tris-

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	97%	480	-20℃	现货	-
科华智慧	10mg	97%	640	-20℃	现货	-
科华智慧	25mg	97%	1280	-20℃	现货	-
科华智慧	100mg	97%	4640	-20℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 54 0 0 0 0 0 0 0999 V2000 -5.0508 -3.5930 0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1968 0.9549 0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 4.1939 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.8661 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 1.3989 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.8759 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -0.4930 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -2.2453 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 0.3305 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -2.9249 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -1.2944 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 0.4905 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 1.7057 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -4.3199 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 -1.5774 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 -1.7804 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 0.4664 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 0.6704 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 2.2191 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 2.0147 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 -2.3505 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -2.5535 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 0.6220 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 0.8262 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 -2.8386 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 3.0577 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 2.8533 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 0.8018 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 3.3748 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -2.2277 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -2.8645 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -2.9900 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -2.3157 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 -4.2859 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -4.9683 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -4.7723 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -1.2042 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 -1.5668 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 0.3272 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 0.6913 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 1.9792 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 1.6145 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 -2.5692 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -2.9277 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 0.6013 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 0.9661 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 3.4574 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 3.0967 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -3.8448 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5262 0.9124 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 4.4611 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 49 1 0 0 0 0 2 28 1 0 0 0 0 2 50 1 0 0 0 0 3 29 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 27 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

4-[2,5-bis(4-hydroxyphenyl)-4-propylpyrazol-3-yl]phenol

4.2 InChl

InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3

4.3 InChlKey

IOTXSIGGFRQYKW-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

4.5 lsomeric SMILES

4.6 SDF文件

补充中

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型