3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
4.2135 0.6470 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -1.3287 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8398 1.7494 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 -0.3120 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -0.3216 -0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1747 0.7667 -0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1644 -0.2536 0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 0.9474 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -1.5694 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 0.7768 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -1.3628 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 -0.3191 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 -0.4093 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6454 0.6326 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1096 1.8888 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1108 -0.6229 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1484 0.6361 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -1.3617 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 0.7123 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 -1.3413 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -0.2642 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0548 0.7094 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 1.7355 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 1.2743 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4968 -2.3311 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 -1.9429 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 0.5470 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 1.7100 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -1.0461 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 -2.3018 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7091 1.9125 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 2.7903 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2013 1.9497 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5360 -0.7722 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 -1.5464 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 -0.5341 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -0.3305 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5898 1.3562 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2074 0.9193 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1554 -2.1957 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3978 1.5538 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 -2.1514 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 -1.0478 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0843 0.4142 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 22 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 19 2 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 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(6-formamidopyridin-3-yl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)19-8-6-18(7-9-19)12-4-5-13(16-10-12)17-11-20/h4-5,10-11H,6-9H2,1-3H3,(H,16,17,20)
4.3 InChlKey
WNPFPJIBZZKZNB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)NC=O
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
