3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
1.9038 2.8172 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 -2.6276 -0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 -1.2947 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 2.2009 -0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 2.9105 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 0.8583 -0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 2.0246 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.0049 -0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1604 1.1235 0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1864 -0.7043 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 -0.8621 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 1.0443 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 -0.3822 -1.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4931 0.1480 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 1.7824 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 -1.4517 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4794 1.4639 -0.8683 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4575 2.0666 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 1.7584 -0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1474 0.2509 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 2.3617 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 -0.5534 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 -2.0160 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -2.4410 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 -2.9123 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 2.7308 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 -3.7940 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7132 -4.2652 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5503 2.4732 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 -4.7060 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9522 0.4058 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 2.1048 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4041 -0.2477 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 -1.7720 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 -1.6231 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3784 -1.3755 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 2.0343 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 0.6044 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -0.2655 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 0.7318 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 -0.3266 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 0.3824 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 3.0338 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 1.8519 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 1.6711 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 3.1594 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 -3.3505 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 2.2745 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 -0.2061 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 0.1228 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -0.4643 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 -0.1304 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 -1.7378 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3929 -2.5773 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 3.8089 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2786 2.2405 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 -4.1372 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 -4.9752 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 2.8656 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5322 2.9418 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6958 1.3996 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -5.7593 -0.1033 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 47 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 21 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 19 1 0 0 0 0
7 43 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 18 1 0 0 0 0
17 42 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 2 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
4.2 InChl
InChI=1S/C23H32N2O5/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/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
4.3 InChlKey
HDACQVRGBOVJII-JBDAPHQKSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)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
