3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-7.4075 0.3234 0.6434 I 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 0.6316 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 -1.6493 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -0.3527 -0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 -0.1053 -0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 -0.8639 0.7780 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 0.9565 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 -1.4867 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 1.0510 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -1.4280 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 0.5193 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -0.5468 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 -0.0139 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6614 -0.2276 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4133 1.9349 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 -0.2402 1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 0.9613 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 1.0647 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -0.7334 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 0.2050 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 1.0665 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5744 1.7690 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 -2.4339 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -1.4338 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.0712 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8907 1.9972 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 -2.2200 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 -1.6178 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 0.1373 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 -0.0782 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5159 -1.3107 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 2.4892 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 2.4975 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 1.9325 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -1.3208 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 -0.1062 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 0.1276 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 1.6279 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 1.8193 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -1.4359 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 13 2 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 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 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 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C14H20IN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
4.3 InChlKey
RJHWOWJRQNENIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)I
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
