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
-0.7089 -1.9623 -1.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 1.8288 1.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 2.9801 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 -1.6432 1.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -3.8318 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 0.5477 -1.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 -1.3659 -0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 0.3905 -1.4405 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0436 0.9567 -2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 0.5336 -2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 0.5463 -0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4852 -1.0894 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 0.5449 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 0.2067 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 -0.4118 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 0.1567 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -2.6979 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 1.9348 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 1.4746 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3520 -0.4420 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8226 -0.2391 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 1.4487 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 0.4850 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 -2.8002 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7680 0.7395 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -1.5838 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 3.0638 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0836 0.3736 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5083 -1.9498 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4537 -0.9711 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 2.7761 3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4350 0.9546 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 0.6509 -3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 2.0528 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 -0.4760 -2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0915 1.1846 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -0.1919 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -0.1904 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 0.9375 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 -0.7669 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 1.1330 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 -0.5432 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.9763 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 -3.4261 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3877 2.2158 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 -1.1661 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4881 2.1693 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8550 0.4528 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 1.7903 -0.2142 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4644 -2.3554 0.3714 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7044 3.7115 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 3.5611 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8197 1.1356 -0.7154 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7964 -2.9969 -0.1320 H 1 0 0 0 0 0 0 0 0 0 0 0
8.4780 -1.2560 -0.6764 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0974 2.1139 3.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 2.2617 3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 3.7006 4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 -1.7349 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 59 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 38 1 0 0 0 0
7 12 1 0 0 0 0
7 15 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 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 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 47 1 0 0 0 0
23 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
M ISO 5 49 2 50 2 53 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
4.2 InChl
InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1/i3D,4D,5D,8D,9D
4.3 InChlKey
XPCFTKFZXHTYIP-DPINEGQSSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)OCC)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
