3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-3.7466 1.8107 -0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 0.4744 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 1.2248 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 -2.5572 0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 2.9700 0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 2.1257 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8770 -0.2666 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 2.6417 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2323 -0.4979 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 2.3010 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 0.1575 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.9718 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 0.9532 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 -1.0226 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 -0.6856 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 -2.4575 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -2.1312 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4623 3.3941 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 3.4084 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 0.9016 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7544 -3.9226 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 -0.4274 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -1.8987 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 -2.1573 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1774 -1.6665 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 -3.6437 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -1.0923 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 -0.4655 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 -0.4351 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 -0.9862 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 -0.3780 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2900 -0.0283 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 -0.4068 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 -3.1314 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -2.7585 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2377 -2.7899 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8976 -2.1935 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 2.8178 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 4.3545 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 3.6014 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 3.6159 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 2.8424 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 4.3696 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 3.9683 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0443 -4.6467 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9940 -4.2238 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 -3.9874 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -1.1135 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 -2.2484 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 -2.4761 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8183 -1.6005 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 -0.5860 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1668 -1.8841 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4321 -2.1591 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7552 -4.2468 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4606 -3.8155 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4056 -4.0062 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 22 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 44 1 0 0 0 0
6 20 2 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 20 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide
4.2 InChl
InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
4.3 InChlKey
HUXYBQXJVXOMKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)C
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
