3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
0.6743 0.3901 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -1.3476 0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3222 0.6818 1.1614 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4887 -0.7628 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8081 -0.3952 -0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8069 0.0021 0.2410 N 0 3 0 0 0 0 0 0 0 0 0 0
5.5166 0.5288 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 1.4012 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 -0.4473 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 0.5513 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7719 -1.2666 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 -0.5248 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 0.2923 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 1.0428 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -0.5491 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 0.9463 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 -0.6455 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4091 0.1021 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 1.1616 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 -0.0321 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 2.0639 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 2.0389 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6200 -1.1149 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4243 0.1180 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 1.2023 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 -0.0397 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -1.9221 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 -1.9050 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6511 1.6999 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 -1.1296 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 1.5435 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 -1.3136 -1.6409 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 6 1 0 0 0 0
4 6 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenyl) piperidine-1-carboxylate
4.2 InChl
InChI=1S/C12H14N2O4/c15-12(13-8-2-1-3-9-13)18-11-6-4-10(5-7-11)14(16)17/h4-7H,1-3,8-9H2
4.3 InChlKey
DHSYPQIMNAYLCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
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
