3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
7.8122 -1.3461 -0.1035 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.0754 -2.1257 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 -1.4947 -1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -1.6312 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 3.9668 1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3335 1.9609 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 0.2875 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 -0.0774 -0.7569 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5170 0.4407 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6363 1.8969 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 1.5055 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -0.4728 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 0.3171 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 -0.6433 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 1.0969 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 -0.9155 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -0.4172 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0235 2.0592 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3637 -0.2543 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 -1.4756 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 -0.3421 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 3.3008 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5264 -0.0563 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 -0.2656 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 -1.1844 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 -2.2865 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7793 0.1288 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 2.9728 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 -0.0828 2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8542 0.1126 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1469 -1.7040 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 -2.8063 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 -2.5149 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 2.2889 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7974 2.6349 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 2.1579 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8003 1.3178 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -0.7286 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 0.6827 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 0.8741 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 1.6623 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 0.7633 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2474 -0.3385 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.7598 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 2.3764 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 1.5579 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -0.4359 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 3.8747 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 3.9349 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -0.4146 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 -0.5521 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -2.5256 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6768 0.2821 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.0931 3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1054 -3.4385 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8152 0.2544 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 -2.9271 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 3.7651 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 28 1 0 0 0 0
5 58 1 0 0 0 0
6 28 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 47 1 0 0 0 0
22 28 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 32 2 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid
4.2 InChl
InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1
4.3 InChlKey
MPMKMQHJHDHPBE-RUZDIDTESA-N
4.4 Canonical SMILES
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl
4.5 lsomeric SMILES
C[C@@]1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl
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
