3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 1 0 0 0 0 0999 V2000
-0.5964 -0.0886 2.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 0.5103 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 -0.7061 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5188 0.9415 1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 -1.1025 0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -0.1699 0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 -0.9805 -0.6781 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1284 -1.4691 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3613 -2.9401 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4290 -3.9551 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 0.7456 0.8801 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8048 2.2094 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 0.0379 0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9134 1.4374 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 -0.5134 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 2.5525 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3609 1.6830 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9172 -0.1339 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 -5.3991 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 -3.8102 -1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 4.0175 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 2.1862 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 1.5165 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8811 3.0663 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 0.3644 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 -1.2881 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 -3.0887 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 -3.1612 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 -3.7433 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 0.6382 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 2.8531 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 2.5010 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 -0.1571 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 1.6125 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 2.1898 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 1.9520 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -1.5402 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0319 0.9499 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -0.5690 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 -6.0939 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -5.6858 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -5.5237 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 -2.8591 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 -4.6001 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 -3.8809 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 4.6792 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 4.2944 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 4.2028 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 2.6173 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 2.5624 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 1.1041 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 2.1408 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 1.8062 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 0.4769 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 3.8597 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9176 3.2030 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8521 3.1940 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 -0.9819 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -1.9054 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6534 -0.9328 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 60 1 0 0 0 0
4 25 2 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
7 13 1 0 0 0 0
7 58 1 0 0 0 0
7 59 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C18H35N3O4/c1-10(2)7-13(19)16(22)20-14(8-11(3)4)17(23)21-15(18(24)25)9-12(5)6/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)
4.3 InChlKey
DNDWZFHLZVYOGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)N
4.5 lsomeric SMILES
-
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
