3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
3.3034 3.3264 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 -0.4893 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 -0.2826 0.5425 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 1.0675 -0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -1.8024 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 0.3655 0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7778 0.8868 -0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 0.5518 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 0.9031 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 0.1720 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 1.7804 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 -0.1232 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 -0.7747 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.2252 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 2.1397 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 -1.1842 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 -1.4539 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 -2.3844 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 -0.4852 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 1.3133 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 -3.8537 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 -0.5234 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 0.3402 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 0.7356 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 1.0045 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 1.8805 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 1.0891 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -0.2724 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 1.6013 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 2.6589 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 -1.0805 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5436 0.2463 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 -0.8401 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 -1.7885 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -1.5772 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 -2.0674 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 -1.6489 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7240 0.9081 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7836 0.8189 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 2.3821 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 -4.2788 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 -4.2700 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -4.1823 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 -1.0923 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1530 0.5939 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 1.2456 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 1.4083 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -0.1696 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 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 17 2 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethyl-1'-[(2-methylpyrazol-3-yl)methyl]spiro[6H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-5-one
4.2 InChl
InChI=1S/C17H24N6O/c1-13-10-15-20(2)16(24)11-17(23(15)19-13)5-8-22(9-6-17)12-14-4-7-18-21(14)3/h4,7,10H,5-6,8-9,11-12H2,1-3H3
4.3 InChlKey
MQINJQQQYMLUOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN2C(=C1)N(C(=O)CC23CCN(CC3)CC4=CC=NN4C)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
