3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-1.4521 -1.8773 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 -2.7213 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 -1.9835 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 1.8301 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 2.3888 -1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -0.1865 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -0.3737 -1.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 -0.6733 1.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3860 0.5019 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 1.2547 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 1.0858 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -0.8014 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 -0.0689 -1.9189 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4593 -1.8399 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 0.0526 -0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2212 -0.2856 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 -0.5230 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 0.1041 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 1.5565 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -0.2982 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -1.5422 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 0.5818 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4685 3.2158 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1603 -1.9147 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7320 0.2092 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1180 -1.0392 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 3.3475 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 -0.9932 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 0.2009 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 1.1408 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 2.3048 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6944 0.7818 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 1.8814 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 1.0810 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 1.0103 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 -0.4313 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 0.0682 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 -1.3669 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7016 0.1976 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 -1.5988 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1243 -0.3403 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 0.0025 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 1.1875 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -0.3492 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 -3.4924 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 -2.2321 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0967 1.5551 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 3.6407 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 3.7484 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4610 -2.8869 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4778 0.8906 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1644 -1.3294 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 2.8736 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2593 2.8466 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 4.3993 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
4.3 InChlKey
GBXSMTUPTTWBMN-XIRDDKMYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[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
