3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.3571 -2.0387 -0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -0.2892 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 -0.7133 0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 -1.6959 -2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -3.5646 -0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -0.0690 0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -2.3881 0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 0.4899 -0.7542 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8773 1.9612 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 1.9609 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7598 0.8697 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 -1.2707 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -1.6151 1.2957 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0309 -0.2352 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -1.5203 0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7162 -0.9135 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 -2.4127 2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 0.2788 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5472 -2.3837 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 1.4809 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 1.6081 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4187 2.4643 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 2.7188 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 3.5751 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 3.7023 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 0.3343 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 2.5381 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 2.4055 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 1.6935 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 2.9311 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 0.3814 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 1.2797 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 -0.7160 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 -0.7634 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2793 -2.9410 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -0.5768 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 -1.6835 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -3.3547 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 -1.8639 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -2.6560 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -0.0313 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2441 0.5782 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 -0.7594 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5427 0.8636 -1.8710 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7520 2.3748 2.1641 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4365 -2.2584 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 2.8194 -2.5288 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4188 4.3400 1.4842 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6391 4.5666 -0.8600 H 1 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 43 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 46 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 35 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
M ISO 5 44 2 45 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15-/m0/s1/i2D,3D,4D,6D,7D
4.3 InChlKey
LZFZMUMEGBBDTC-CHNCPRCNSA-N
4.4 Canonical SMILES
CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)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)N2CCC[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
