3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-3.8305 0.2971 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 -1.3746 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 -1.0994 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 -0.4864 -0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 -0.2529 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 -0.6334 0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -0.2698 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -2.0466 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 0.4526 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1343 -1.3037 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 -1.2871 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2848 -0.5856 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 0.2591 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 -2.4231 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 -1.9601 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 1.1012 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6478 1.3060 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6635 -1.1386 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8816 0.5878 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 -2.7621 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.5378 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0981 2.0170 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 2.8900 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 3.3691 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 3.8055 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 -0.9279 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 0.4585 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 -2.5673 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 -2.8037 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 0.9858 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 1.1975 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 -0.6240 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 -2.0155 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -3.4392 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7305 1.3383 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 1.0991 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 2.3033 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6627 -1.8985 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 -1.4962 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6871 -1.1266 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3826 1.4467 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8557 -0.2291 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9419 0.8409 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1315 -2.6386 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9977 -2.4564 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2286 -3.8280 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 0.8415 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 1.6935 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 3.2299 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 4.0820 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 4.8583 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 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
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C19H26N4O2/c1-15-14-17(23(20-15)16-8-6-5-7-9-16)21-10-12-22(13-11-21)18(24)25-19(2,3)4/h5-9,14H,10-13H2,1-4H3
4.3 InChlKey
ZDDLXTYAKDEKDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)N2CCN(CC2)C(=O)OC(C)(C)C)C3=CC=CC=C3
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
