3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-4.2719 -0.1944 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 0.8140 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 2.0659 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 -1.6933 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 2.8453 0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 0.2906 -0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 1.3831 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 -0.0344 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.1002 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 2.2733 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3853 -1.0673 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1555 1.5216 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 -0.6236 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 -1.2495 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8584 -2.4051 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 -0.4065 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 1.7720 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 1.1280 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 -0.0199 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 -1.0495 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 -0.0570 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 -2.1163 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3368 -1.1237 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -2.1534 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 0.6736 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 -1.0420 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 -0.6841 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -0.0038 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 2.7853 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 3.0274 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1288 -1.6714 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 -1.9282 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2632 -0.2890 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 -2.9843 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0852 -2.2548 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -3.0560 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1670 -1.0174 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 -0.2312 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6262 0.5758 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 1.3118 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 2.0410 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 -1.0328 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 0.7382 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -2.9184 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9366 -1.1530 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1128 -2.9842 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 17 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 17 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 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 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-O-benzyl 1-O-tert-butyl 2-oxopiperazine-1,4-dicarboxylate
4.2 InChl
InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-10-9-18(11-14(19)20)15(21)23-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
4.3 InChlKey
ZDJQTZMJNLNEGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1=O)C(=O)OCC2=CC=CC=C2
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
