3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-5.7311 3.8412 -0.0292 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 0.5362 -1.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 0.7876 -1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 -4.2672 0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 -1.1698 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -3.4866 -1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 -0.6151 0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 0.6885 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 0.1344 0.6190 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1102 0.9101 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 -0.8506 -0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2827 0.0659 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 2.3309 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 0.9625 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 -2.1578 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9602 0.3331 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7510 -0.0093 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 1.0472 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7705 0.6727 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 -3.3600 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 2.1377 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 1.7631 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 0.5234 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6686 2.4956 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 0.6779 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8493 1.4683 -1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3368 -5.4597 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -0.9005 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2789 0.4037 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -0.9519 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -0.9633 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 2.9283 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 2.8458 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 2.3376 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 1.4462 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 1.5231 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -0.0482 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 1.6347 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 -2.0572 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -2.3646 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 0.7798 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 0.1071 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8643 2.6969 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 2.0304 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2359 -0.5028 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3982 0.5919 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 -0.0812 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 1.6528 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9201 1.2828 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 1.3485 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6400 2.5126 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -6.0030 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -5.2142 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -6.0935 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 17 2 0 0 0 0
6 20 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
4.2 InChl
InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1
4.3 InChlKey
DBXFMOWZRXXBRN-LWKPJOBUSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
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
