3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-1.4893 -0.2370 -0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 1.6047 0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -1.3370 1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 0.6171 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 0.7503 -0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -2.7144 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 -0.5224 -0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4905 1.5751 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -0.1301 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 1.9436 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 -0.1911 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 0.7339 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -1.5482 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 1.1506 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -0.3510 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 -1.3441 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -0.9715 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 1.1290 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 2.4813 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 0.3915 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -1.0072 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 2.5888 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 2.5163 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 1.0289 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2651 1.9958 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 1.4029 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 1.1105 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 -1.1579 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -0.6000 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 0.5440 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5831 -1.3766 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 -1.2572 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -2.3047 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -2.8845 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -3.4750 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-carbamoylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-4-12-6-7(13)8(11)14/h7,12H,4-6H2,1-3H3,(H2,11,14)
4.3 InChlKey
UVEICGPURAVJRL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCNCC1C(=O)N
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
