3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
-7.0189 0.6961 -0.2741 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 -1.3071 -1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 1.9290 0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 1.2266 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 1.1079 1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -0.2934 0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -1.3966 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2725 0.0402 0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4153 0.4408 -0.4260 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6745 -0.8915 -1.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4756 -1.6340 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -2.3094 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 0.7204 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 -1.9820 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 0.9580 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4191 -0.0669 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8828 1.0585 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -0.9649 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 1.7321 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 1.2858 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 -0.7376 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 0.3880 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.1100 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 1.2114 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 -0.8379 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 -2.2900 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 -2.0120 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -3.0137 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -2.3814 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 1.7601 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 -1.8454 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 1.9048 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 0.9995 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 2.6815 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 2.1624 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 -1.4458 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 15 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,5R,7R)-3-(4-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
4.2 InChl
InChI=1S/C16H14BrNO4/c1-21-15(20)12-11-6-7-16(22-11)8-18(14(19)13(12)16)10-4-2-9(17)3-5-10/h2-7,11-13H,8H2,1H3/t11-,12?,13+,16-/m1/s1
4.3 InChlKey
GJNUEPFYEZLHPP-HCYBMXRASA-N
4.4 Canonical SMILES
COC(=O)C1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4=CC=C(C=C4)Br)O2
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
