3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-6.1450 -0.6308 1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 -1.2997 1.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4359 -2.1155 0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 0.1868 -1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 -1.2644 1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1945 -0.6268 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -0.8544 0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 0.5616 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4488 0.2371 -1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1974 -1.8177 -0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 0.8882 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3775 0.1785 -1.9832 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3782 0.0506 0.4361 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2748 2.2801 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 1.2759 -3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -0.4862 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 2.6034 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 -1.1961 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 -1.0273 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0038 -1.7135 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7518 -3.2202 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 2.3543 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 0.8623 0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9196 -4.1025 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 -3.4613 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -3.6622 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 2.6528 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 3.1804 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 0.0391 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2786 4.1466 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 4.6732 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 4.9651 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -0.4931 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1598 -0.6549 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 -1.6604 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 0.0801 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5180 -0.9292 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9882 0.9699 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0856 -0.5854 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 0.6314 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 3.0086 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 2.2772 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 1.2373 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 1.1713 -3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 0.1334 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 -1.4682 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6982 3.3730 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 2.9727 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 -1.5933 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -0.8433 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 2.6542 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 0.5671 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 -3.8701 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 -5.1653 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 -3.9564 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 -2.8114 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 -3.3744 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 -4.4896 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -3.4781 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -3.1269 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 -4.7331 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 2.1275 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 2.2950 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 2.8551 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 3.0284 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7928 -1.3229 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 4.4776 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 4.3286 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9218 5.2243 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 5.0352 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 6.0333 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 4.7364 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 1.1118 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -2.3813 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 0.7935 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4903 -1.0548 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 66 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 29 2 0 0 0 0
5 33 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 20 1 0 0 0 0
7 29 1 0 0 0 0
7 50 1 0 0 0 0
8 23 1 0 0 0 0
8 33 1 0 0 0 0
8 73 1 0 0 0 0
9 34 2 0 0 0 0
9 36 1 0 0 0 0
10 35 2 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 51 1 0 0 0 0
23 29 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 31 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 74 1 0 0 0 0
36 37 2 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
4.2 InChl
InChI=1S/C27H39N5O5/c1-27(2,3)22(25(35)32-15-17-10-7-11-18(17)21(32)26(36)37)31-24(34)20(16-8-5-4-6-9-16)30-23(33)19-14-28-12-13-29-19/h12-14,16-18,20-22H,4-11,15H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t17-,18-,20-,21-,22+/m0/s1
4.3 InChlKey
GUDVCEUDUGFATD-OOOLTRJPSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=O)O)NC(=O)C(C3CCCCC3)NC(=O)C4=NC=CN=C4
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4
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
