3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
3.3430 2.7399 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 2.5065 -1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 0.5515 2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -2.7633 -1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -2.3885 0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 0.8075 0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7244 -0.9592 -1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 1.1741 0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5720 -0.0407 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -0.8851 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 2.1849 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 0.5228 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 0.1351 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7204 -2.0777 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 -0.6817 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 0.5883 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 -0.5929 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 -1.0458 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6119 0.2243 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 1.7002 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 0.2995 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 -0.6903 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 -0.2641 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 -1.2645 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 0.6835 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -1.0485 2.2223 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7488 1.2511 -1.3496 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7591 -1.6835 1.2858 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8969 0.5894 -2.2752 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6667 3.4058 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 -3.5267 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 -1.5542 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 -0.6336 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 30 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
M ISO 4 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioic acid
4.2 InChl
InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1/i1D,2D,3D,4D
4.3 InChlKey
GADGMZDHLQLZRI-SGWYWVALSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[2H])[2H])N)[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
