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
0.9920 3.7856 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 3.4939 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 0.3742 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3673 1.5819 2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 2.1823 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 -2.7133 1.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7448 -2.0000 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 1.2047 0.2041 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 -1.2134 0.7164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 0.4006 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7193 -0.5993 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 0.8794 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -1.0477 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 1.8445 -0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0377 -1.6869 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5875 -0.3260 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -3.3255 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6400 -2.8294 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 3.1250 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6751 -3.8662 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2328 -0.0724 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 0.5171 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1110 -0.0006 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 1.3426 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3769 5.0025 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2292 -2.4777 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1551 -3.5760 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 1.2572 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -0.0738 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1898 -1.4705 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 -0.1416 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 1.3596 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 0.0048 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 -1.6056 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 -0.2088 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 2.1510 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3531 -0.1659 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 0.4351 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 -3.7728 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 1.2685 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6623 -2.9102 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 -4.8948 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -0.2384 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -0.7588 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -0.1901 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8530 0.7438 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7349 -1.1342 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 5.4256 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 5.7202 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 4.8004 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7060 2.5009 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1616 -3.4128 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7884 -4.5390 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1919 -3.5944 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 24 1 0 0 0 0
4 51 1 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 40 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 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
23 45 1 0 0 0 0
23 46 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 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
3-[1-[(5S)-5-[(2-acetamidoacetyl)amino]-6-methoxy-6-oxohexyl]pyrrol-2-yl]propanoic acid
4.2 InChl
InChI=1S/C18H27N3O6/c1-13(22)19-12-16(23)20-15(18(26)27-2)7-3-4-10-21-11-5-6-14(21)8-9-17(24)25/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t15-/m0/s1
4.3 InChlKey
VBZGZUAKQLIUCN-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=O)NCC(=O)NC(CCCCN1C=CC=C1CCC(=O)O)C(=O)OC
4.5 lsomeric SMILES
CC(=O)NCC(=O)N[C@@H](CCCCN1C=CC=C1CCC(=O)O)C(=O)OC
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
