3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-3.1920 0.7248 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 2.5942 1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 0.8484 -0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 3.0892 0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 2.1435 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 1.8861 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3608 0.6283 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 0.7494 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 3.3060 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 2.0778 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 1.8024 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 0.5247 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1061 -0.6908 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7226 0.9282 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3174 -0.4492 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0166 -0.5659 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 -1.9457 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 -1.2401 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9066 -0.9389 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6630 -1.6959 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4884 -3.0758 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3989 -2.9509 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8346 -2.5206 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 -2.2192 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 -3.0101 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5270 2.0086 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 -0.2588 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 0.4620 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 0.7504 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 -0.1411 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 4.1817 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 3.4802 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 2.9951 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 1.4071 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 0.3932 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 1.3641 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 1.5847 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2292 0.4062 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 -2.0561 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 -0.8706 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9389 -0.3331 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3715 -1.5989 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2824 -4.0531 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9019 -3.8308 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8060 -3.1367 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9179 -2.6006 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8541 -4.0071 0.0929 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 11 2 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 33 1 0 0 0 0
5 10 2 3 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 22 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
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 5-phenylmethoxyiminopiperidine-2-carboxylate
4.2 InChl
InChI=1S/C20H22N2O3/c23-20(24-14-16-7-3-1-4-8-16)19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17/h1-10,19,21H,11-15H2
4.3 InChlKey
AWQXWHGUAORNIK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=NOCC2=CC=CC=C2)CNC1C(=O)OCC3=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
