3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
3.2586 -0.5315 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 1.7160 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -1.6321 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 0.1666 -1.3134 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 0.3234 -0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 -0.2047 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 1.4133 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 -1.0171 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 1.1320 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -1.2911 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -0.3389 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 0.5943 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -0.4931 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 0.6829 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 0.5940 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -1.7077 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 0.2684 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3018 0.2876 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1273 0.0378 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 2.3665 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 1.4878 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 -1.0438 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 -1.7910 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 1.9188 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 1.1409 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 -1.3498 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 -2.2515 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 1.3461 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 1.2502 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 0.3087 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9325 1.6499 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 0.5451 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1217 -2.1669 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9427 -2.3935 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4219 -1.6429 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 0.1582 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 -0.2334 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6999 1.3384 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 -0.2934 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6616 -0.7435 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2143 0.9617 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
13 14 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(3-oxobutanoyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C13H22N2O4/c1-10(16)9-11(17)14-5-7-15(8-6-14)12(18)19-13(2,3)4/h5-9H2,1-4H3
4.3 InChlKey
IDSUGFWKJSGGAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC(=O)N1CCN(CC1)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
