3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
5.1809 0.0588 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 1.6119 1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3243 1.6247 -0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0645 1.9653 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4369 -1.4079 -0.0978 N 0 0 1 0 0 0 0 0 0 0 0 0
2.9094 0.0444 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6645 0.6780 0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6461 -0.3809 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 -2.0906 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -1.1030 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5757 -2.3703 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 1.6045 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1429 0.6503 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 -1.8257 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4781 0.6245 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 -1.4208 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -1.7247 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4565 2.0830 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4779 -0.1813 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8064 0.5233 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -0.9153 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 -1.2190 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -0.8144 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9354 -0.2736 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0202 1.2296 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5567 3.0292 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 1.3052 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.8454 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 0.1276 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 -2.8512 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 -2.6039 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.6261 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -0.7065 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 -2.7137 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 -3.2735 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 1.0579 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 2.3668 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 2.1177 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -1.4976 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 -2.0344 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 2.4640 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9605 2.7697 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 2.1832 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2158 -0.1505 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 -1.2376 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4999 0.1938 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8812 0.6666 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 -0.4625 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 1.2701 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 -0.6023 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 -1.1431 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3225 -0.5221 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6005 -0.7455 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6297 3.2093 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0286 3.5844 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2410 3.3631 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 25 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C20H30N2O4/c1-15-13-21(10-11-22(15)19(24)26-20(2,3)4)14-17-8-6-16(7-9-17)12-18(23)25-5/h6-9,15H,10-14H2,1-5H3/t15-/m0/s1
4.3 InChlKey
LFHTWEIGXOXAAM-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=C(C=C2)CC(=O)OC
4.5 lsomeric SMILES
C[C@H]1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=C(C=C2)CC(=O)OC
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
