3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
3.6068 -0.3449 -0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 1.2343 -0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 1.4325 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 0.7736 1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 -0.7245 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -1.7107 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4477 0.6629 0.5163 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 -1.8452 0.7248 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 0.5286 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 1.5251 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 1.1554 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9778 -0.3152 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 1.6031 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 0.2711 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1520 1.9196 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 2.6798 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 0.2403 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 0.8654 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -0.5070 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 -2.7342 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -3.6554 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 -3.0545 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 1.9660 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8380 1.5945 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 0.4031 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8925 0.2866 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 -1.1166 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 -0.8054 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 1.1610 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 2.1181 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 2.3885 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 0.0331 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 0.3847 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 -0.6068 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 1.1116 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 2.7922 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2190 2.1554 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 3.4719 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9775 3.1191 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 2.3973 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7397 -1.6633 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 -2.7614 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -4.6173 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -3.4459 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 18 1 0 0 0 0
7 19 2 0 0 0 0
8 22 2 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
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate
4.2 InChl
InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
4.3 InChlKey
QFNFDHNZVTWZED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)N1C=CC=N1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/N1C=CC=N1
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
