3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
0.5232 3.2337 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 -1.8609 0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 0.9180 -1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8914 -0.5104 -1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 1.4900 1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4286 -1.3463 1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9673 -2.9224 -1.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -0.2591 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 1.6295 0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4293 1.4903 -0.6227 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 -0.4164 -0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 1.0005 -0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5921 0.3604 -0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5462 1.3214 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 0.0450 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 2.0694 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 -0.7002 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 2.3706 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.0994 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 2.6692 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4435 0.8418 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1787 0.9924 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3908 -1.4230 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9815 -0.2200 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8525 -1.4108 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8562 -2.6750 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7029 -2.6374 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 -1.5653 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 -3.5845 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 0.9023 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 0.4239 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 0.4022 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 1.6662 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.0107 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 -0.9433 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 -0.9330 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 2.3075 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 3.3111 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 2.0216 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 1.1300 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 2.0997 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 3.4015 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 3.1126 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 0.8892 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 1.6281 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7042 -0.0999 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 1.4547 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7352 -0.0847 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6848 -2.4373 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0305 -3.1084 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1985 -3.4066 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6829 -2.3031 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8880 -3.1726 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3367 -1.5788 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3000 -2.5143 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -0.7882 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1099 -3.9345 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7498 -4.4534 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5852 -3.5630 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 10 1 0 0 0 0
3 47 1 0 0 0 0
4 11 1 0 0 0 0
4 48 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 29 1 0 0 0 0
7 59 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
4.2 InChl
InChI=1S/C18H30N4O7/c1-12(7-10-23)11-16(25)22(29)9-4-6-15-18(27)19-14(17(26)20-15)5-3-8-21(28)13(2)24/h11,14-15,23,28-29H,3-10H2,1-2H3,(H,19,27)(H,20,26)/b12-11+/t14-,15-/m0/s1
4.3 InChlKey
QCTKHEQQBXBMAZ-NOQIOLJMSA-N
4.4 Canonical SMILES
C/C(=C\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)C)O)O)/CCO
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
