3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.9080 -2.5425 -1.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1424 1.0078 -0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 -0.6115 1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 -0.1182 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 -1.4515 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -1.4471 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 -1.4168 0.3292 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0807 -0.7979 -0.2856 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1966 0.5727 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 1.3635 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 0.9083 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 -1.6791 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 -0.3919 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -2.1259 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2304 0.8562 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -1.2974 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 0.1215 0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2859 1.0434 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 2.6143 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 1.8440 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 -0.4612 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 -0.6627 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -2.4082 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 2.2890 -2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 -3.5135 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 3.0737 -2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5262 1.3828 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 2.0184 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 1.5412 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 0.2888 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 -0.7323 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 -2.0261 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -2.2200 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 0.1548 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2289 -0.7036 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5655 0.4425 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 3.2499 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 -1.6190 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 2.8424 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -1.6422 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4771 -1.8986 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5964 -3.1826 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -2.8970 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -3.4594 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -4.0535 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 -4.1024 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 2.6390 -3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 4.0413 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3255 1.8413 3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2399 0.5672 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 2.1379 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 1.6811 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 2.4752 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 2.8052 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9775 2.2862 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 0.0425 3.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 1.7006 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 57 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 19 2 0 0 0 0
11 13 1 0 0 0 0
11 20 2 0 0 0 0
13 22 2 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
19 26 1 0 0 0 0
19 37 1 0 0 0 0
20 29 1 0 0 0 0
20 39 1 0 0 0 0
22 30 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
4.2 InChl
InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)/t14-,19-,20-/m0/s1
4.3 InChlKey
JURYTIUJMYPBNN-GKCIPKSASA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(C)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)O
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C(C)C)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
