3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
-1.3721 -2.2067 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 0.8358 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 1.2509 -1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 -1.1851 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 -1.3925 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 -0.4225 -0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 1.2220 0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 -1.2921 0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 -1.8658 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 -0.5415 0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4309 0.2260 -0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2500 1.4922 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.7176 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 0.2694 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 -2.0083 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 -1.9411 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -3.0691 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -1.0722 0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9749 0.7270 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 3.0953 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 3.9265 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -1.1919 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6493 2.4264 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 -0.5267 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 0.1802 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 1.7614 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 1.2914 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 2.4523 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -0.7967 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4201 -1.9310 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 -2.9781 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0484 -1.2347 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -1.1284 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 -1.9117 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 -2.8794 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 -3.0342 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -4.0170 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -3.0990 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -1.0833 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 3.2399 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2540 4.0371 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 2.3512 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6503 4.2531 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5868 4.7694 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8701 3.6799 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0758 0.7146 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 -2.1728 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 3.1795 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 2.8009 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 2.1832 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 -1.4209 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 -0.4595 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 47 1 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 52 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
8 22 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 28 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
4.2 InChl
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
4.3 InChlKey
OCSMOTCMPXTDND-OUAUKWLOSA-N
4.4 Canonical SMILES
CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
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
