3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
1.2995 -1.5342 2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 2.0480 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 0.4787 -1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 2.0807 -0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1822 3.0606 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 -0.5604 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 0.6971 2.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 -1.4210 -0.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6085 -1.8105 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9929 0.0922 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 -1.9166 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -2.7493 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 0.5850 0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7696 -3.1610 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -0.5275 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 1.0032 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 0.8402 1.9706 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2685 -1.0246 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -0.2463 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 0.6510 0.9244 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3479 -0.1189 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7561 -1.6490 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 -0.0768 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 1.3585 3.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6702 -0.8609 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0795 -2.3883 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1471 -1.4875 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 2.0742 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 3.3640 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 3.1994 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7465 -1.9301 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 -2.3005 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 0.2949 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 0.5668 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -2.1385 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0644 -1.1827 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -3.6202 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 -2.2415 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 1.4313 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2511 -3.4728 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 -3.9936 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 1.5680 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0752 -1.8501 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 1.4497 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -0.7875 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1932 0.7266 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 0.0908 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5130 0.7533 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 0.2642 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -0.8669 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 -2.3491 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -1.0690 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 0.4720 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 2.3584 3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 1.4205 3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 0.7002 4.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 -0.1692 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 -1.6447 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9231 -3.2609 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4277 -2.7663 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0597 -2.0667 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4072 -0.6940 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 2.3363 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 4.0237 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 3.7968 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 2.7505 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 2.5258 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 4.1633 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 63 1 0 0 0 0
3 16 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
17 24 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 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
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
4.2 InChl
InChI=1S/C23H38N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h15-20,24H,3-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
4.3 InChlKey
REDFEBRIUVBHFO-JBDAPHQKSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1CCCCC1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O
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
