3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
-1.2025 0.7531 1.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 0.1300 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 -1.2888 1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 0.3294 -2.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 -0.0344 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -0.5707 -0.2724 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -2.3489 -0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6806 -0.8488 -0.6633 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9986 -2.8577 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 0.7326 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1499 0.9816 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3569 1.7253 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 0.0400 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 -3.1810 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -4.3242 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 3.0978 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5005 1.8944 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -0.0611 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -0.0054 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 0.7068 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.7834 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3375 1.9201 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 -0.2816 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4734 1.9917 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.2101 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 0.9265 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0729 -2.4870 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -0.5377 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -2.7243 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 -2.2668 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 1.6720 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7724 1.5363 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 0.0175 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7507 1.1501 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 -3.2323 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -4.2045 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 -2.7513 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1646 -0.6602 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 -0.7628 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 -4.5215 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -4.5902 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 -4.9844 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 3.6782 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 3.0121 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7764 3.6758 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1841 2.4840 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8438 0.9193 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3546 2.4003 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8150 0.5336 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 1.7096 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0823 0.0919 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 2.7554 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 -1.1733 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6568 2.8764 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8382 -1.0395 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2578 0.9821 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
4.2 InChl
InChI=1S/C20H30N2O4/c1-5-15(4)18(19(24)21-17(12-23)11-14(2)3)22-20(25)26-13-16-9-7-6-8-10-16/h6-10,12,14-15,17-18H,5,11,13H2,1-4H3,(H,21,24)(H,22,25)/t15-,17-,18-/m0/s1
4.3 InChlKey
WJQLUFQGNVGLKR-SZMVWBNQSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)NC(CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1
4.5 lsomeric SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1
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
