3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
3.5112 1.8406 -1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 0.8886 0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 0.9522 -0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 0.1224 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 -3.6249 -0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -3.6007 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 -0.9763 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 1.4017 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 2.0209 0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6637 1.5900 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -0.0072 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 1.5235 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9681 0.8481 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 0.4703 2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 0.1204 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 1.0699 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 0.3480 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 -1.0280 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 -1.2125 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -0.0136 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 2.3780 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -2.3475 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -2.3112 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 2.8810 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1078 -1.0484 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -4.3630 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 -4.1914 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 0.1074 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 -0.0981 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3191 1.1673 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7117 1.6279 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3057 3.4646 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 2.5454 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5761 -1.0130 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 0.8866 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0175 2.4246 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9566 -0.2348 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7960 1.2950 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 -0.2067 3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 1.5171 3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 0.9473 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -0.7910 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 -1.7545 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 2.9012 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 2.5744 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 2.6745 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 3.9622 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8448 2.4047 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -5.4447 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 -5.2827 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 -3.8626 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -3.8684 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 -1.9063 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3298 -1.0316 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3990 0.7790 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0196 2.2270 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8293 2.2339 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9353 3.7972 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 3.8630 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 3.7912 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 26 2 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
7 53 1 0 0 0 0
8 9 1 0 0 0 0
8 28 2 0 0 0 0
9 30 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 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
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dicyclopropyl-7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
4.2 InChl
InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
4.3 InChlKey
JCINBYQJBYJGDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=CC2=C3C(=C(N=C21)NC4=NN(C(=C4)C)C)N=CN3C)C(=O)N(C5CC5)C6CC6
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
