3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
2.3864 1.4910 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -2.5356 -1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 -0.2330 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 1.4801 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 -1.0528 -0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 1.4819 1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1909 0.1445 0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 -0.2616 0.9193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8718 0.0650 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 -0.8711 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -0.1855 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 0.9878 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -1.8988 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -2.0434 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 2.6886 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 2.3887 0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0293 -1.1862 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 -3.0374 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 3.6424 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -2.3170 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 -1.3231 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -3.1742 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 -2.4590 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 4.0600 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 4.3818 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -3.2877 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2860 0.1330 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -1.7504 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4954 5.2171 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 5.5390 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -3.4079 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 5.9565 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 -4.0629 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 -1.8706 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 -2.6993 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 -0.8275 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 1.0887 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -0.6422 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 -1.8414 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6168 -0.2298 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 0.9873 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 3.1235 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 3.3946 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 1.8970 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -0.4102 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 -3.7101 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 -0.6477 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 -3.9545 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 0.7150 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 3.5109 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 4.0671 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3705 1.2160 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6834 -0.3878 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8704 -0.1588 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -1.1002 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 5.5443 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 6.1152 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0427 -4.0489 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 6.8580 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -4.6587 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -4.7612 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1151 -3.3901 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 -1.3190 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9482 -2.7928 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 27 1 0 0 0 0
4 16 1 0 0 0 0
4 49 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 22 2 0 0 0 0
18 46 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 51 1 0 0 0 0
26 31 2 0 0 0 0
26 33 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 34 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 35 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 35 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4E)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)/b30-23+/t25-,26+/m0/s1
4.3 InChlKey
IBXGJPAYWMFXSF-OLFRMSBUSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2=CC=C(C=C2)C(=O)N3CC(=NOC)CC3C(=O)NCC(C4=CC=CC=C4)O
4.5 lsomeric SMILES
CC1=CC=CC=C1C2=CC=C(C=C2)C(=O)N3C/C(=N/OC)/C[C@H]3C(=O)NC[C@H](C4=CC=CC=C4)O
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
