3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
2.4108 1.3783 -1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -0.3248 -1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 -2.5327 1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6734 -2.3831 1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 -0.4685 -2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 -0.5133 1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 -2.5905 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 0.9544 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 3.0908 -1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 -1.0386 1.0779 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 0.6367 -0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 -0.1787 0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 3.5728 1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 -0.8058 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 0.1536 0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7484 -1.4017 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -0.6428 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 0.3145 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 -0.7459 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 -0.0435 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 -1.5449 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 -1.1919 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -1.3891 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 1.4051 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 2.8981 0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3344 3.3915 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 0.9809 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -2.4734 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -1.3090 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 -1.4492 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9782 -0.9338 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 0.8163 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 1.0941 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 3.1086 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0886 -0.3476 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2051 -0.9982 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 1.9464 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 4.4793 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 2.9261 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 3.3032 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 4.5805 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 -2.5996 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -0.8842 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 3.4106 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 37 1 0 0 0 0
2 19 2 0 0 0 0
3 21 2 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 26 1 0 0 0 0
9 44 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 33 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 25 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 34 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[2-[2-(aminomethyl)-3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl]-2-oxoethyl]propanedioic acid
4.2 InChl
InChI=1S/C13H18N4O9/c14-2-5-8(20)7(10(22)16-5)6(19)1-13(11(23)24,12(25)26)17-9(21)4(15)3-18/h4-5,18,20H,1-3,14-15H2,(H,16,22)(H,17,21)(H,23,24)(H,25,26)/t4-,5?/m0/s1
4.3 InChlKey
IPQOAJQXCZEYLK-ROLXFIACSA-N
4.4 Canonical SMILES
C(C1C(=C(C(=O)N1)C(=O)CC(C(=O)O)(C(=O)O)NC(=O)[C@H](CO)N)O)N
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
