3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
6.3409 -1.4798 2.2213 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 -2.7606 -2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 -2.3609 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 -2.6147 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.1612 -0.5276 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -0.2719 -0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 -0.5333 0.8078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9395 -0.9773 -0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3069 -1.8010 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 -2.2099 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 0.6390 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4884 -1.2629 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 1.9455 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 0.4083 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9625 3.0211 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7546 1.4838 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 2.7904 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3795 0.7708 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 0.6540 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 2.0995 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3217 -0.2063 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 1.4061 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -0.3144 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 1.2980 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5880 0.4377 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -0.2178 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 -0.2288 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 -2.3595 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2572 -1.6567 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 -3.4438 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 2.1382 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 -0.5900 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 0.7173 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 4.0384 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7879 1.3047 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9637 3.6279 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 1.9918 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 2.4190 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5910 2.9022 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -0.7898 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4046 2.0617 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8077 1.8781 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6602 0.3640 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
4.2 InChl
InChI=1S/C19H18BrN3O2/c1-12(14-8-5-9-15(20)10-14)22-23-19(25)17-16(11-21-18(17)24)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,24)(H,23,25)/b22-12+/t16-,17-/m1/s1
4.3 InChlKey
RQKXQCSEZPQBNZ-CBCLUANDSA-N
4.4 Canonical SMILES
CC(=NNC(=O)C1C(CNC1=O)C2=CC=CC=C2)C3=CC(=CC=C3)Br
4.5 lsomeric SMILES
C/C(=N\NC(=O)[C@@H]1[C@H](CNC1=O)C2=CC=CC=C2)/C3=CC(=CC=C3)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
