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
5.4361 -0.2420 -0.8710 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -1.5443 0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 0.5832 2.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.9220 -1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 1.2137 0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6457 0.2298 -1.1038 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7351 1.4161 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 0.3985 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6784 1.4525 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 0.7584 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 -1.1995 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 0.5168 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 -0.4409 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 1.2487 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 -2.8892 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -0.6670 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 1.0226 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 0.0646 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 2.1877 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 0.4737 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 2.3451 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 0.5991 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7005 -0.5338 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 0.7370 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 1.2540 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 2.4401 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 -1.0237 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 2.0114 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -3.0349 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 -3.0575 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2449 -3.5960 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -1.4180 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 1.6030 -1.7569 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 (1S,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-NEPJUHHUSA-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
