3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
-1.8173 -0.8751 0.4837 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -2.3142 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 -1.7170 1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 -2.3166 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 -2.1803 -2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4004 2.3776 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 -0.3935 0.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9044 0.1812 0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 0.5381 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 0.0616 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 1.9118 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 -1.4041 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 2.4533 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 0.9585 -2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 2.8088 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 -0.8954 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 -0.8664 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 2.3321 -2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 -0.2182 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 -1.8200 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 2.9638 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -0.2050 -0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7315 0.1140 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 -1.6560 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 -2.8573 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4348 1.4454 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1080 1.5728 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -2.0296 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -1.6482 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 3.2780 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 1.7230 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 0.6100 -3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 3.8817 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -0.6306 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 -0.4368 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 3.0305 -3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 0.8575 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 -0.4129 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 -1.3555 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4129 -2.9050 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -1.5546 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 2.1624 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 3.3524 3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 3.7712 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6746 0.3866 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 1.1736 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 -0.0710 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 -0.5096 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 -2.6267 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -2.4678 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4888 -3.9432 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 1.2118 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3468 2.6220 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0313 0.9871 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3877 -3.2484 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 24 1 0 0 0 0
4 55 1 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 48 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 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
(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid
4.2 InChl
InChI=1S/C19H28N2O5S/c1-5-14-8-7-9-15(6-2)18(14)21(12-26-4)17(23)11-27-10-16(19(24)25)20-13(3)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1
4.3 InChlKey
RFZSQTJRFQHGIJ-INIZCTEOSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CSCC(C(=O)O)NC(=O)C
4.5 lsomeric SMILES
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CSC[C@@H](C(=O)O)NC(=O)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
