3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
-1.3780 1.6439 -1.1863 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -2.2475 -1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8924 -1.0677 1.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 0.1891 2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 1.3223 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 3.2268 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 1.5868 -1.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6868 0.7219 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3231 -0.2664 1.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 -1.0147 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -2.3974 1.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -1.4852 -0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 -1.3340 0.1226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0486 -1.1345 -0.8916 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9304 -1.3768 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 -1.5859 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2887 -0.0236 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1641 -1.0846 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 -1.2120 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 0.2649 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 -1.6310 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 2.0175 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 2.9425 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3940 2.2829 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 -0.3298 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 1.9927 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 -0.3615 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 -2.0949 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0585 -2.3543 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -0.6420 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -0.5064 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -0.0454 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 -0.1841 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 -1.8639 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0647 -1.0854 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 -2.3658 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 -2.2303 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -1.6104 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 -2.3233 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 -2.0403 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 3.8876 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 1.3518 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 2.9386 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 2.0653 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 1.0747 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 2.3990 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 2.7385 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3414 2.2717 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3390 1.9642 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 20 2 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 22 2 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 25 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-[[3-(2-hydroxypropanoylsulfanyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C14H23N3O8S/c1-7(18)14(24)26-6-9(13(23)16-5-11(21)25-2)17-12(22)8(15)3-4-10(19)20/h7-9,18H,3-6,15H2,1-2H3,(H,16,23)(H,17,22)(H,19,20)
4.3 InChlKey
DWWUEEQNZSDZMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)SCC(C(=O)NCC(=O)OC)NC(=O)C(CCC(=O)O)N)O
4.5 lsomeric SMILES
-
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
