3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.8867 3.2220 -0.2668 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -0.2600 0.4814 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -1.7623 -0.1996 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 -2.5694 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 -2.4129 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 -0.6254 -0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7637 0.4107 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 0.4676 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -0.9784 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 1.4368 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 0.3835 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -0.7089 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 -0.5467 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1594 -0.0277 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 0.2969 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 0.8159 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 0.9781 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0815 1.8802 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 1.3750 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 0.1560 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 -1.8304 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -1.1997 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 1.3762 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 1.3986 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 1.3527 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 -0.3229 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9765 -1.0624 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 -0.1412 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 0.4146 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 1.3406 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0023 1.3189 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0214 2.7053 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1398 2.3279 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
4.2 InChl
InChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3
4.3 InChlKey
IOQDNRYTTAIWTH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C2)(CBr)CBr
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
