3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-0.8571 0.7721 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 0.3987 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 3.2923 -1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 2.5257 1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 0.1886 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -3.8147 -1.4807 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6520 -0.4873 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5778 1.7828 0.7162 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5237 1.8418 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2084 3.3095 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 3.8479 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -0.7612 -0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8809 1.4106 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 0.8842 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 -2.1560 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -2.7293 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 3.9128 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 2.9666 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -2.5689 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -0.2255 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 2.2738 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 -3.2654 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -3.4904 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -1.9047 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 -3.3310 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 -1.9616 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -2.6644 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9681 -0.0468 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 1.7738 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 3.9678 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 3.4196 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 4.8630 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 -0.8265 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 0.3592 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 1.4795 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 -2.8381 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 -2.1198 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 0.3735 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 2.9214 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 4.5159 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 4.3766 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 2.1422 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 2.6855 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 3.5809 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -3.8357 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 -4.3759 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 -1.3532 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -3.8774 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 -0.9964 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -1.4503 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.9957 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 -2.6947 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6685 -0.8705 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 0.2571 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2525 0.7981 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 2.4272 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 56 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
7 49 1 0 0 0 0
8 21 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
13 21 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 23 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
22 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
4.2 InChl
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
4.3 InChlKey
NITYDPDXAAFEIT-DYVFJYSZSA-N
4.4 Canonical SMILES
CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC
4.5 lsomeric SMILES
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC
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
