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
4.5896 0.2206 0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 0.7951 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 -1.8978 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 2.8964 -0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 1.0480 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -0.0965 0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 -0.4204 -0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1401 -0.9055 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 1.8586 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 1.3396 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -0.8536 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 -0.6905 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 1.6806 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 -0.3090 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 -1.2835 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8585 0.8650 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 -1.0188 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 1.3631 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 0.2600 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2501 -0.3465 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 -0.1587 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1925 -1.3718 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1904 -1.1840 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6627 -1.7904 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -0.9053 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -0.8009 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 -1.9661 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 2.9051 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 1.8237 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 1.9015 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 1.4783 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -1.9443 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 -0.5201 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 -0.4339 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 -0.8637 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 -2.2587 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3629 -1.4925 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8771 1.4056 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 1.5895 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8772 0.5383 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 -2.0103 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -0.4224 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8160 -1.1750 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 2.0617 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 1.9237 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 -0.0306 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 0.3046 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5597 -1.8445 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5562 -1.5105 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3963 -2.5889 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-benzyl 4-O-tert-butyl 2-methylpiperazine-1,4-dicarboxylate
4.2 InChl
InChI=1S/C18H26N2O4/c1-14-12-19(16(21)24-18(2,3)4)10-11-20(14)17(22)23-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
4.3 InChlKey
HNSFFEBZXFRVSE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CN(CCN1C(=O)OCC2=CC=CC=C2)C(=O)OC(C)(C)C
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
