3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-4.3537 -2.0542 1.1440 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 -1.3139 -2.3814 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 -0.6733 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9249 0.6808 -0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 1.4862 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 -0.2138 1.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5970 0.2247 -0.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 1.3695 0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6575 2.8204 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2469 3.5016 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 2.8273 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 0.4651 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 0.5091 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 -1.7421 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9019 -1.3035 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 -2.9521 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -2.0531 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 -0.9328 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -0.6460 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 0.9666 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 3.2819 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 2.9222 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 3.2897 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 4.5867 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 2.7835 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 3.3236 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 -0.1899 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -2.1729 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7930 -0.8057 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 -0.6239 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6838 -3.8173 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -2.7165 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -3.2371 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 -3.0259 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 -1.3369 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 -2.0936 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 12 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 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
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C12H17Br2N3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16)/t7-/m0/s1
4.3 InChlKey
OMPRRUIFFXCQAQ-ZETCQYMHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1C2=NC(=C(N2)Br)Br
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC(=C(N2)Br)Br
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
