3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-5.3951 1.8746 0.0303 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 -3.1985 -0.0400 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9785 1.0182 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 -1.1988 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 0.5101 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 1.8557 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 -1.3693 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 -0.6410 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -0.3640 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 -0.2146 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 -0.6398 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 -0.6661 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 0.1030 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 0.0745 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 0.9979 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8276 -0.3197 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -0.0579 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 0.9918 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0557 2.1430 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 0.6644 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -1.5636 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 -1.2803 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 -0.3400 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 -1.7185 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 -1.7469 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -0.3824 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 1.1827 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 -0.1757 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 -0.2253 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 1.1525 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 1.8583 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4925 1.0339 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7607 -0.6815 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 -0.2787 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 3.1810 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 19 2 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 20 2 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-dichloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidine
4.2 InChl
InChI=1S/C13H14Cl2N4O2/c14-10-9-7-16-19(11(9)18-12(15)17-10)8-1-3-13(4-2-8)20-5-6-21-13/h7-8H,1-6H2
4.3 InChlKey
NBPHZZVDIJRLQC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(CCC1N3C4=C(C=N3)C(=NC(=N4)Cl)Cl)OCCO2
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
