3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
0.6446 -0.1816 1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5724 -2.4658 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 -2.3806 -1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -1.1946 -1.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 -0.0069 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -0.1084 -0.2724 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8709 -0.8945 1.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6251 -2.6009 -0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 2.0819 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 2.5970 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 2.6110 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 0.5550 -0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5787 4.1205 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 4.1345 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 4.6432 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 0.0380 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3648 0.4869 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -0.5439 0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7795 1.9136 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 0.2614 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 0.4075 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -1.8952 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 -0.8480 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 -1.3231 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -2.1613 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 -3.7396 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 -1.3340 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -2.1722 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5884 2.4616 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 2.2689 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 2.1851 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 2.2054 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 2.3259 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 0.2074 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 4.4486 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 4.5537 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 4.5688 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 4.4730 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 5.7390 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 4.3265 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 -0.7360 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 0.1739 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 0.0695 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 2.1122 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5772 2.6649 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 2.0893 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9795 1.0750 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8293 -0.6667 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 0.2353 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6723 0.5970 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 1.1531 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 -0.5733 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -4.0804 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3157 -3.6488 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -4.4672 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 -2.5161 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 -0.9900 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8005 -2.5249 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
7 24 2 0 0 0 0
7 27 1 0 0 0 0
8 25 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 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 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 56 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoate
4.2 InChl
InChI=1S/C20H30N4O4/c1-20(2,3)16(19(27)28-4)24-18(26)15(13-8-6-5-7-9-13)23-17(25)14-12-21-10-11-22-14/h10-13,15-16H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t15-,16-/m0/s1
4.3 InChlKey
IHXGWJWOFHBXJK-HOTGVXAUSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)OC)NC(=O)C(C1CCCCC1)NC(=O)C2=NC=CN=C2
4.5 lsomeric SMILES
CC(C)(C)[C@H](C(=O)OC)NC(=O)[C@H](C1CCCCC1)NC(=O)C2=NC=CN=C2
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
