3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
-1.7157 -0.0209 -1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -0.4917 0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8012 -3.9665 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6353 4.0442 -1.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 -4.9397 0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8043 4.3373 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 1.8087 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1016 0.1505 0.0962 O 0 5 0 0 0 0 0 0 0 0 0 0
9.5442 -0.0727 -2.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8230 0.5628 1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2387 -0.0129 -0.7998 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0260 0.2063 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 -0.0152 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 1.5253 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -0.9690 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 1.7218 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 -0.7257 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 -1.3572 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2230 1.1608 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 -2.0006 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 2.0480 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0509 -1.9250 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 1.3320 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 0.7237 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 -3.2018 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 3.0866 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 -3.1427 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 2.3923 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 -3.7575 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 3.2541 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2750 -5.0663 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 4.8328 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 -0.3730 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1704 -0.1906 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 -0.4360 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5108 -0.0713 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8965 -0.3166 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8739 -0.1343 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 0.2814 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 2.3894 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 1.5415 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 -1.1066 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -1.9162 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 1.8382 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 2.6343 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 -1.5519 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 -0.6929 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 0.0523 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 -1.5995 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9138 1.9807 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 -1.4391 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 0.6614 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -3.5830 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 2.5302 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3654 -5.1254 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 -5.9952 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 5.8610 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5367 4.8394 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 -0.1411 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 -0.5783 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2448 0.0697 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1424 -0.3705 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 48 1 0 0 0 0
2 24 1 0 0 0 0
2 33 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 30 1 0 0 0 0
6 32 1 0 0 0 0
7 24 2 0 0 0 0
8 11 1 0 0 0 0
9 11 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 27 2 0 0 0 0
22 51 1 0 0 0 0
23 28 2 0 0 0 0
23 52 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 61 1 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
M CHG 2 8 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2
4.3 InChlKey
SEGYOKHGGFKMCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC6=CC=C(C=C6)[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
