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
3.7365 -0.9778 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 0.2031 -1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7959 -2.5608 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3455 1.9283 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7774 0.2142 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6709 -1.6810 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9510 0.7862 0.4427 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -0.4679 -0.2989 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6845 -0.2247 0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 0.8111 -0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9290 2.1890 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 0.1944 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 0.3051 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 0.5305 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 -0.0087 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 -0.2996 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 3.3135 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2827 2.5491 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 0.4825 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 0.0626 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2621 -1.4801 0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2117 -1.4816 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4829 0.7180 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 -2.7719 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 -1.3109 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6027 -0.0107 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6828 -1.0118 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 0.5586 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 2.1440 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 0.8698 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -0.8217 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 -0.3878 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 1.3175 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 1.5379 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2829 -0.1762 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 0.6971 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 -1.0089 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 0.9544 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 3.4832 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6608 4.2535 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 3.0711 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 2.6420 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 1.8075 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 3.5108 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 1.0642 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3737 -0.6634 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4794 0.1031 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1876 -1.6590 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0574 -2.6225 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6933 -3.5550 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9709 -3.1404 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0856 -2.1176 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4023 0.4529 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7102 0.4782 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 54 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 38 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C18H27N3O6/c1-11(2)16(17(25)19-12(3)18(26)27)20-13(22)7-5-4-6-10-21-14(23)8-9-15(21)24/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,19,25)(H,20,22)(H,26,27)/t12-,16-/m0/s1
4.3 InChlKey
GSWKJIWKGSPISH-LRDDRELGSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(C)C(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
4.5 lsomeric SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN1C(=O)C=CC1=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
