3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
3.9104 -0.8886 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 0.9777 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -1.7277 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 1.1631 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 -0.3888 -2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 3.1351 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 0.7245 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 1.6418 0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -0.2612 0.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0513 0.3168 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9138 2.0651 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 2.6075 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 0.3950 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -0.7740 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 -1.3053 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 2.0105 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.3903 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -2.7485 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8695 -1.2131 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 1.2736 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 0.0393 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 -0.8486 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3129 -0.2058 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 -1.9961 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 -1.3534 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 -2.2486 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -1.1159 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 0.4636 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 -0.3685 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 2.0002 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 2.7533 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 3.5660 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 2.7777 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 -0.2205 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9848 -0.8446 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2874 0.5910 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 -3.3985 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 -2.8249 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3228 -3.1415 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 -0.1997 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8080 -1.7773 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1798 -1.6321 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -2.0739 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 2.0839 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 1.6116 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 -0.6632 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 0.4835 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.6936 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5679 -1.5505 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 -3.1422 0.4777 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 16 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
4.2 InChl
InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
4.3 InChlKey
SREPAMKILVVDSP-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1C(=O)O)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCN(C[C@H]1C(=O)O)C(=O)OCC2=CC=CC=C2
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
