3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-3.5516 -0.4746 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 1.7260 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 0.1756 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 1.9187 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 0.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 -0.2572 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 -1.5762 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -3.6111 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 0.9275 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 -0.1484 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 -1.4255 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -1.4123 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 1.7734 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 1.7735 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -2.2608 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 -0.0674 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2884 0.7371 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 -1.3328 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 0.7649 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1892 0.7523 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6128 1.1046 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9172 0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 -1.8743 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -1.8739 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 2.4986 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1050 1.1488 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 2.3383 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 2.4985 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 2.3386 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 1.1490 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 -4.2287 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 -4.0774 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -1.1025 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 -1.9462 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5588 -1.9556 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2624 0.8448 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7248 0.3022 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 1.7942 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2675 0.8443 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8087 1.7762 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 0.2714 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5543 1.7352 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5545 1.7357 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9820 -0.3126 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9819 -0.3131 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7725 1.0177 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 15 2 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
13 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
14 31 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylate
4.2 InChl
InChI=1S/C15H24N4O4/c1-7-22-13(21)19-10-9(11(16)17-19)8-18(15(10,5)6)12(20)23-14(2,3)4/h7-8H2,1-6H3,(H2,16,17)
4.3 InChlKey
IJRZSSYHHCGXMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1C2=C(CN(C2(C)C)C(=O)OC(C)(C)C)C(=N1)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
