3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-6.8373 -0.4653 -1.9176 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 -2.7307 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 -0.2080 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 0.0513 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 -0.7735 0.3749 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 2.4050 -0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 3.7404 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 2.7792 0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6635 -0.5215 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -1.1988 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.4992 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 -1.8127 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -2.0962 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 1.3616 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 1.3972 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 0.0522 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 -0.5044 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 2.6433 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 3.5558 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 -0.6147 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 -0.3623 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 -1.2817 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 -0.7770 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 -1.6962 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 -1.4441 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 0.3476 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 -0.4783 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 -1.9923 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -2.3116 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 -0.9936 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9389 -2.3654 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3345 -1.0403 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8431 -1.3304 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 -2.8542 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 -0.0476 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 -1.5924 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 4.4547 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8506 3.7016 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 1.9759 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 0.1589 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9677 -1.5166 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2491 -2.2164 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9849 -1.7731 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 16 2 0 0 0 0
6 14 2 0 0 0 0
6 19 1 0 0 0 0
7 18 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
4.3 InChlKey
AUMDBEHGJRZSOO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N
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
