3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-6.3856 2.0110 -0.3934 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 -1.5651 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 0.7167 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -1.4886 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 -0.9010 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 0.1604 -1.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -1.3390 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 -0.0612 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 -2.1526 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 -0.6303 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 1.1102 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1325 0.5336 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 2.6366 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 0.5747 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 -0.7368 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 0.0251 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 -0.6342 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 0.8545 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8819 0.8860 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 -1.4495 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 0.6870 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 0.4096 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -2.5998 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0996 -2.8839 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0896 1.0376 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 0.6731 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 -0.5311 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 3.0166 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 3.0249 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 3.0533 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 1.0733 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 -0.4951 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 0.7572 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -0.0235 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -1.2099 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 1.4508 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 17 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 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 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(6-bromopyridin-3-yl)oxyazetidine-1-carboxylate
4.2 InChl
InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9/h4-6,10H,7-8H2,1-3H3
4.3 InChlKey
ZLDRMMHRSSNZPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C1)OC2=CN=C(C=C2)Br
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
