3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
5.8275 -0.9743 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 0.1130 -0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 -1.2026 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 -0.2639 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -1.5874 -0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 1.6643 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -1.1748 -0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 1.0658 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -0.7290 -0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 3.2733 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 0.3586 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -0.6289 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 0.3495 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -0.2378 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -1.8036 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 0.3605 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 1.9236 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 -0.7759 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 -0.3037 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 -0.2213 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 0.3043 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8531 0.4904 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6985 -0.2158 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 1.3694 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 -2.8098 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0084 0.8890 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6381 0.8492 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5865 -2.1419 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 -0.4027 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 3.5315 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 3.9633 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2153 -0.9225 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3713 -0.4938 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3933 0.5205 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 0.8625 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 32 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 15 2 0 0 0 0
6 11 2 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 17 2 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[6-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-4-yl]furan-2-carbohydrazide
4.2 InChl
InChI=1S/C12H13N7O3/c13-12-15-9(17-18-11(21)8-2-1-5-22-8)7-6-14-19(3-4-20)10(7)16-12/h1-2,5-6,20H,3-4H2,(H,18,21)(H3,13,15,16,17)
4.3 InChlKey
CESLYADTBJIPJO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C(=O)NNC2=C3C=NN(C3=NC(=N2)N)CCO
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
