3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-2.1986 0.4862 2.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 0.6791 -1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -1.8707 -1.6444 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 0.0483 0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 0.0645 -0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3516 -4.4546 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -0.2872 -3.2542 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -6.7540 0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 -6.0219 1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 0.7141 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 2.1733 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 -0.2404 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0499 1.4305 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 1.8648 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 -0.5385 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 1.1259 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 0.9140 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8604 2.5755 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5378 0.1752 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 0.4028 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 -0.2772 0.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1490 -1.7682 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 0.2025 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 -2.6999 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 -4.1733 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 0.4760 -1.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6008 0.8674 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 -0.6915 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5108 2.2576 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 -5.6760 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 3.3515 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 2.4483 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 4.6362 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 3.7329 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 4.8269 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 2.9923 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 -1.1336 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 1.7225 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 1.6279 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 2.7630 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 -1.3757 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 -0.8800 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 0.3273 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 2.0105 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 0.6247 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2722 1.1255 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8184 2.8158 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5272 3.4822 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6917 -0.6454 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5079 0.3734 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5946 -0.0108 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 0.2966 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 -2.0254 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 -1.9595 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 -2.5260 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -2.4757 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.3604 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -4.4083 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 -4.7776 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 1.3226 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 0.8207 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7940 0.1435 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 -0.9675 -3.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 0.6906 -3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3896 3.2160 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 1.6044 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 -7.6711 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 -6.6766 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 -6.9712 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 -5.3337 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 5.4881 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 3.8814 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 5.8271 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 23 2 0 0 0 0
3 28 2 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 51 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 30 2 0 0 0 0
7 28 1 0 0 0 0
7 63 1 0 0 0 0
7 64 1 0 0 0 0
8 30 1 0 0 0 0
8 67 1 0 0 0 0
8 68 1 0 0 0 0
9 30 1 0 0 0 0
9 69 1 0 0 0 0
9 70 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 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
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]adamantane-1-carboxamide
4.2 InChl
InChI=1S/C26H38N6O3/c27-22(33)21(12-16-5-2-1-3-6-16)31-23(34)20(7-4-8-30-25(28)29)32-24(35)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-3,5-6,17-21H,4,7-15H2,(H2,27,33)(H,31,34)(H,32,35)(H4,28,29,30)/t17?,18?,19?,20-,21-,26?/m0/s1
4.3 InChlKey
UMKHUSRDQFQHAK-RNJMTYCLSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N
4.5 lsomeric SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N
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
