3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-1.7447 -0.8596 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -0.5711 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5949 1.3871 1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 4.3262 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -2.3323 0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4569 0.3319 -1.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 -1.3357 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 0.0700 0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 -0.7690 2.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -1.6786 1.5688 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8384 -3.8223 -0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2838 -0.3024 -0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 4.7486 0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 0.6992 0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5309 1.9248 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -0.3165 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4558 -2.4846 -0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6613 2.7493 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 -1.7429 -1.2591 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6990 -1.6988 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 0.4705 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7306 -1.2906 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 -0.1013 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9592 4.0062 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -0.9648 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 -0.4436 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 1.0494 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 1.6094 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 2.5680 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -2.6610 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3910 3.0483 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 2.1570 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -0.6666 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 -2.3851 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 -0.5364 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0858 -2.1325 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 -0.8186 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 0.9586 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 -4.3569 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3351 -4.3365 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 -1.0585 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 -0.7170 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3488 -0.8365 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -0.1527 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4555 4.4630 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2853 5.6162 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3684 -2.8539 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8983 0.0948 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 44 1 0 0 0 0
3 21 2 0 0 0 0
4 24 2 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 26 2 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 20 2 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
12 41 1 0 0 0 0
13 24 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 24 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 38 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
4.2 InChl
InChI=1S/C13H22N6O7/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)/t5-,6+,7+,9+/m1/s1
4.3 InChlKey
SRNQPYBWRIETFQ-XKBZYTNZSA-N
4.4 Canonical SMILES
CC(C(C1=NN=C(O1)C(CCC(=O)N)NC(=O)NC(CO)C(=O)O)N)O
4.5 lsomeric SMILES
C[C@H]([C@@H](C1=NN=C(O1)[C@H](CCC(=O)N)NC(=O)N[C@@H](CO)C(=O)O)N)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
