3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 61 0 1 0 0 0 0 0999 V2000
-0.8673 -0.2118 -2.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 -0.8292 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6476 4.5678 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 3.8236 2.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 -0.4605 0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2005 3.8618 0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 -2.7075 -1.3431 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 -2.6260 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 1.6708 -0.7328 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8774 -1.8219 -0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6548 2.5326 -0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7201 1.6693 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 0.2386 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 0.8578 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 -4.0929 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 -1.9769 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -2.6123 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3435 -1.7166 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 2.6549 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 0.7906 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 -0.0707 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 4.3760 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 -2.7832 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 -1.4302 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 0.4920 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -2.2269 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3206 -0.3049 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3436 -1.6644 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 2.0959 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 -2.3105 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 2.0684 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 2.6913 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 1.2653 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 0.0212 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -0.1664 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 1.2963 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 -4.5849 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 -4.6624 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -4.1680 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -2.5397 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0810 -0.9491 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 -1.9702 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 -1.5985 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -3.2049 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4562 -3.0365 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 1.6805 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5832 3.3125 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 3.0714 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 0.4096 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 1.8043 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 -3.4274 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 5.4003 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 4.4700 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 -1.7807 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 -3.3894 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 -3.2535 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -1.8805 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 1.5494 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -3.2856 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1279 0.1328 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1689 -2.2849 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 53 1 0 0 0 0
4 22 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
7 51 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 19 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
14 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
4.2 InChl
InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
4.3 InChlKey
GHVMTHKJUAOZJP-CGTJXYLNSA-N
4.4 Canonical SMILES
CC(C(CCCC1=CC=CC=C1)C(=O)NC(C(=O)NC)C(C)(C)C)N(C=O)O
4.5 lsomeric SMILES
C[C@@H]([C@@H](CCCC1=CC=CC=C1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)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
