3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
5.8366 -0.7219 -0.9052 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -2.0340 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 0.9437 2.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 -0.9572 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 0.5736 -0.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3696 0.2707 0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1834 1.9356 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 1.4892 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 2.1056 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 0.6323 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -0.9549 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 0.3051 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 -0.2537 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 0.5582 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 -3.2780 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -0.5598 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 0.2522 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 -0.3069 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 -0.1906 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 0.0861 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 1.9850 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 2.7485 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 2.2020 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 1.2794 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 3.1546 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0286 1.5548 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 -0.4611 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 0.9937 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 -4.0543 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -3.2223 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 -3.5349 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 -0.9959 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 0.4560 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 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 9 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 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R)-2-(4-bromobenzoyl)cyclopentane-1-carboxylate
4.2 InChl
InChI=1S/C14H15BrO3/c1-18-14(17)12-4-2-3-11(12)13(16)9-5-7-10(15)8-6-9/h5-8,11-12H,2-4H2,1H3/t11-,12-/m1/s1
4.3 InChlKey
XKJACWYQAFNKQK-VXGBXAGGSA-N
4.4 Canonical SMILES
COC(=O)C1CCCC1C(=O)C2=CC=C(C=C2)Br
4.5 lsomeric SMILES
COC(=O)[C@@H]1CCC[C@H]1C(=O)C2=CC=C(C=C2)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
