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
1.8531 -2.4728 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -3.3168 0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6278 -3.7439 -1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 1.0665 -2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 0.9140 -3.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -2.3364 -0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 -0.4870 -0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -1.5069 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9005 -1.9814 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 -1.4221 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -2.3022 0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7429 -1.5658 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 0.0301 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 0.4414 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -0.8539 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 -0.2070 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -0.2754 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 0.9759 2.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 1.7872 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 -3.1846 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 1.1892 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 2.3108 2.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 2.7138 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 0.6191 -2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 1.3626 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 2.2740 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 2.6531 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 3.5645 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 3.7540 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 -0.4570 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -3.0768 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -1.6679 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 -1.5736 3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 -1.9995 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 -2.7490 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -3.2995 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -0.2080 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 -0.8676 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 -0.1737 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 -0.8283 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 0.1453 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 -1.2400 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 0.6716 3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 2.1663 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 3.0308 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 3.7515 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 0.5113 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 2.1360 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 -3.8963 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1137 2.8007 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 4.4217 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 4.7589 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 1.6476 -3.1549 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
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-phenylbutanoic 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
4.3 InChlKey
MADRIHWFJGRSBP-ROUUACIJSA-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
C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCC3=CC=CC=C3)C(=O)O)CC(=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
