3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-7.7371 -1.8520 -1.7381 I 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 1.5439 1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4266 1.9460 -2.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 1.3234 0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2598 1.7243 -0.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 0.5187 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 0.3094 0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2047 -0.3715 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 1.9867 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 0.7466 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -0.0944 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 2.1856 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 -1.1727 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 1.2550 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3959 0.6860 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 1.5622 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4477 1.5189 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 -1.5978 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2331 -2.0757 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3213 0.7538 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7079 -2.9411 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -3.4191 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 -3.8517 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 1.2901 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -0.5158 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9562 0.5416 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6139 -1.2646 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 -0.7359 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 0.2464 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -1.4321 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -0.2245 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 2.3560 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 2.6543 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 1.7965 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 0.1896 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 -0.7429 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -0.4128 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 1.9884 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 3.2382 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 1.0825 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 -0.3338 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5189 2.6257 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 1.3448 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 2.3042 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 -0.9238 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -1.8008 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2787 -3.2792 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -4.1296 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -4.8980 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7302 2.2829 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1355 -0.9352 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 0.9722 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 -2.2567 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
4.2 InChl
InChI=1S/C23H25IN2O2/c24-20-8-6-17(7-9-20)16-26-14-11-19(12-15-26)23(18-4-2-1-3-5-18)13-10-21(27)25-22(23)28/h1-9,19H,10-16H2,(H,25,27,28)
4.3 InChlKey
WJLRTFJPHDSXAF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)I
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
