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
-3.6220 -0.6190 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 1.6509 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 0.4984 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 -1.8298 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 0.2250 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 0.6482 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -0.6112 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 -2.9270 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 1.2884 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 0.4009 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 -1.1828 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 -0.9492 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 2.1473 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 2.1462 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 -1.6071 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8560 0.5175 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 -0.4210 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0138 -0.7322 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6972 -1.7997 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 0.3639 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4225 0.3494 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0122 0.5048 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 1.9382 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3362 -1.6897 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 -1.6910 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 2.7626 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 1.5269 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 2.8224 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 2.7617 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 2.8212 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 1.5252 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -3.2845 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 -3.6301 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7899 -1.7314 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3868 -2.3726 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 -2.3831 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 0.2821 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8998 -0.0244 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2171 1.4359 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5023 0.2792 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1994 1.4187 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9105 -0.0602 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3787 -0.0102 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3810 -0.0125 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1256 2.4712 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1233 2.4734 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5918 1.9802 0.0032 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 2 0 0 0 0
7 15 1 0 0 0 0
7 18 1 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 1 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 2 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 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
4.2 InChl
InChI=1S/C15H24N4O4/c1-7-22-13(21)19-11(16)9-8-18(12(20)23-14(2,3)4)15(5,6)10(9)17-19/h7-8,16H2,1-6H3
4.3 InChlKey
ULJAXXIYTXRCKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1C(=C2CN(C(C2=N1)(C)C)C(=O)OC(C)(C)C)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
