3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.5751 0.9992 -2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -1.2101 2.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 -3.0239 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 2.2517 1.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 4.3281 0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -1.3384 -1.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 0.9760 -0.7527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 -1.0549 -0.8648 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9362 -2.0518 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -1.6356 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 -0.8152 0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3779 0.3883 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 -1.0398 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 0.2365 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 -0.6603 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 -0.0920 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 2.4325 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0266 -1.7377 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 0.7990 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9283 -1.8112 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 0.1317 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 -1.1759 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 0.0951 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 3.1125 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 1.3570 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8292 -0.8874 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5903 1.5634 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 -0.6811 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5309 0.5444 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 -1.1684 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -3.0286 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 -2.2001 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 -2.5050 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -0.9030 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 0.1637 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -0.9516 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 -1.6328 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -0.0023 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -0.7607 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 0.8574 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 2.8101 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 2.7126 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -2.7204 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 1.7846 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4932 -1.7231 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8734 0.5421 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 2.1577 -0.3224 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -1.8471 0.9213 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7854 -1.8608 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8865 2.5173 -1.0225 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8826 -1.4748 0.2172 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.5595 0.7048 -0.7556 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1871 2.7178 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 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 15 1 0 0 0 0
11 20 1 0 0 0 0
11 35 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
M ISO 5 47 2 48 2 50 2 51 2 52 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
4.2 InChl
InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1/i1D,2D,3D,6D,7D
4.3 InChlKey
MADRIHWFJGRSBP-IARVFAGTSA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2N(C(=O)C1NC(CCC3=CC=CC=C3)C(=O)O)CC(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=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
