3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
1.3454 4.5226 -1.2350 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 -0.1977 2.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 -2.0216 -1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 -0.0382 1.5455 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 -0.3489 1.1534 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 -0.2979 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 -1.6802 -0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -4.8967 1.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -1.5885 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 -1.0557 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6937 -1.0337 -2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -3.1513 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0546 -1.2702 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 -1.1951 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 -0.5217 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 -0.0965 -0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6095 1.1289 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -0.3319 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 2.4076 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 0.7420 2.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 -1.3586 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 2.8258 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 3.1715 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1716 4.0080 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 4.3536 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 4.7721 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 -2.8555 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 -3.9923 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5527 -1.4342 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7704 0.0599 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 -1.3000 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4519 -3.5421 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 -3.6082 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6843 -3.4855 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8589 -1.6990 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1472 -1.6773 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 -0.1879 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 -1.7164 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 0.0361 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 1.2300 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 0.9879 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 -0.4291 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 0.0883 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 1.1456 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 1.5676 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 2.2306 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5855 2.8546 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -1.0747 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 4.9480 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 5.6951 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 -3.0869 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8406 -2.6090 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
7 48 1 0 0 0 0
8 28 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-tert-butyl-N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
4.2 InChl
InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
4.3 InChlKey
MZRVIHRERYCHBL-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NN(C(=C1)C(=O)NC(CC2=CC(=CC=C2)Cl)C(=O)NCC#N)C
4.5 lsomeric SMILES
CC(C)(C)C1=NN(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)Cl)C(=O)NCC#N)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
