3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.9039 0.8482 -1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -2.7265 1.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 -0.5686 2.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -2.4238 1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6855 -3.4874 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -0.0480 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 -1.3046 -1.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 0.7732 0.5859 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4586 1.0924 -0.5241 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6351 -0.7317 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 -1.1823 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6844 1.6652 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 2.4957 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 3.1282 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 3.5025 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 -0.1200 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 -1.4234 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 -1.4919 -1.4796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4235 -2.1721 -2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -1.0884 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6172 -0.3906 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 -2.4548 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 -0.0843 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 0.6692 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 2.0640 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8803 -0.0293 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 2.7604 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0717 0.6668 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0749 2.0618 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 0.9605 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 1.0604 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 -0.9611 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 -1.1905 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -2.0826 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4192 1.4214 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1736 1.5197 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 2.7748 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 2.5496 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 3.3036 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 3.7925 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 3.5689 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 4.4995 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 -2.1377 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -2.0948 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 -1.6044 -3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5106 -2.2659 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 -3.1781 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -2.9047 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 -0.4628 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 0.5503 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 -1.0077 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 0.4905 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 -1.0169 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4477 -3.3126 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 2.6193 0.6450 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8900 -1.1160 0.2426 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8894 3.8464 0.2837 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.9966 0.1230 -0.1173 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.0024 2.6038 -0.0983 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 48 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 18 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 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 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 18 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
M ISO 5 55 2 56 2 57 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
4.2 InChl
InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1/i2D,3D,4D,7D,8D
4.3 InChlKey
AHYHTSYNOHNUSH-PPEBBQNBSA-N
4.4 Canonical SMILES
CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O)[2H])[2H]
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
