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
-1.8748 -2.1341 -2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 -0.2038 0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -0.9424 1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 0.0624 -0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 -1.2794 -0.7861 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 -1.3592 -0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -1.5927 0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 -0.7283 -0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2179 0.7393 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 1.4749 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 0.8556 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 -1.4456 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -0.4083 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 1.3639 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3198 -2.1764 -0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4339 2.8298 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 -1.4142 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 1.5925 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1121 -0.8327 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -2.1101 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0322 0.8948 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 2.7075 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 3.4405 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 1.1372 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 -0.0727 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -3.6571 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6603 0.5506 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 2.1416 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 1.0888 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 -0.5222 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 -0.8746 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -1.7669 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 0.8112 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -2.0515 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 3.4310 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 2.5526 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5939 -1.7911 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4987 -1.5559 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 -3.0183 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 -2.4106 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 3.1761 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 4.4856 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3653 1.7323 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4333 -0.4358 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 -1.9523 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 -3.8192 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3301 -4.0985 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -4.2015 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4907 1.2322 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9806 0.6297 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 -0.4714 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 2.2277 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 2.1831 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7777 3.0442 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7850 1.9167 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 1.2889 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7124 0.1784 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 30 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 32 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
7 45 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 14 2 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
13 19 2 0 0 0 0
14 22 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
19 25 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 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 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]carbamate
4.2 InChl
InChI=1S/C23H27N3O4/c1-14(24-22(29)30-23(2,3)4)20(27)25-19-17-12-7-6-10-15(17)16-11-8-9-13-18(16)26(5)21(19)28/h6-14,19H,1-5H3,(H,24,29)(H,25,27)/t14-,19-/m0/s1
4.3 InChlKey
ZTVCVLSIDBUUKS-LIRRHRJNSA-N
4.4 Canonical SMILES
CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)OC(C)(C)C
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
