3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
0.1541 2.4303 -2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -1.6225 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 2.1421 -0.2995 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 -0.3798 0.7804 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 -0.5250 0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 1.5574 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8487 0.4087 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7474 2.6532 0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -0.7629 -0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 1.4509 0.9772 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 1.7137 -0.7598 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6515 0.1867 -0.9365 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2013 0.2906 -0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6943 2.2465 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0524 -0.2578 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 1.8081 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 2.1460 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 2.7180 -0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3395 2.9495 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1988 2.4367 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8392 -1.7119 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8204 -1.7279 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6995 -2.7053 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5703 -2.0671 1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 -1.3706 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 1.5926 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9353 -2.0017 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 0.3384 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 -3.0229 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3636 -1.6052 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5248 -0.9764 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 2.5338 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 -3.4393 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4669 -3.9730 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1835 -3.4536 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 2.1581 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -0.0804 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1270 0.2595 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 3.3418 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 1.8841 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 0.1879 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 -1.3172 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 2.3014 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 2.1812 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 1.1297 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 2.6322 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8586 0.1784 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 3.6117 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 2.6721 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 4.0146 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 -0.3928 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 0.6697 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3660 -1.6985 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6129 -0.9744 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3543 -2.6895 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 -2.8416 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -2.4997 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 -3.7095 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -3.0712 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8893 -2.0482 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3884 -1.3667 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -2.0520 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 -3.0127 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 -1.4258 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4938 -1.4106 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5509 3.4627 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7324 -4.5044 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 -2.8685 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -3.2460 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 -5.0264 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 -3.7525 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 -3.8472 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 -4.5095 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 -3.3100 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 -2.8537 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 25 2 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
4 47 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
5 51 1 0 0 0 0
6 18 1 0 0 0 0
6 26 1 0 0 0 0
6 52 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 28 1 0 0 0 0
8 26 2 0 0 0 0
8 32 1 0 0 0 0
9 30 2 0 0 0 0
10 28 1 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 16 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 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 31 2 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 31 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(7-tert-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
4.2 InChl
InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1
4.3 InChlKey
CMVHFGNTABZQJU-HCXYKTFWSA-N
4.4 Canonical SMILES
CC(=O)NC1CC(CCC1N2CCC(C2=O)NC3=NC=NC4=CC(=NN43)C(C)(C)C)NC(C)(C)C
4.5 lsomeric SMILES
CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=CC(=NN43)C(C)(C)C)NC(C)(C)C
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
