3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
3.7584 0.9693 1.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -2.5121 0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 -1.5208 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 0.9856 -1.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 -1.3772 0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -0.5597 0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -1.3465 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 -0.2133 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4147 0.8616 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 -1.4769 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 -0.1279 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 1.0283 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1615 -2.6050 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 -0.0339 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 0.0790 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 2.2408 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -0.3764 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8069 1.1832 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0477 -0.7062 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4026 2.3202 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 -0.6568 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 0.0951 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 -0.0111 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 -0.6583 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4521 1.2722 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2081 -0.0223 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3035 1.9083 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6816 1.2610 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 0.1625 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 1.8404 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 0.6434 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4369 -1.2858 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 -2.4855 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -2.8357 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 -3.4491 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -0.8938 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0576 3.1183 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 -1.7514 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 -0.2687 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6414 1.2402 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9253 3.2609 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 0.8666 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9957 -1.6588 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1636 1.7882 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5027 -0.5263 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6718 2.9077 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3445 1.7563 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
4.3 InChlKey
KNOUWGGQMADIBV-KRWDZBQOSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2OCC(C1=O)NC(=O)C3=NOC(=C3)CC4=CC=CC=C4
4.5 lsomeric SMILES
CN1C2=CC=CC=C2OC[C@@H](C1=O)NC(=O)C3=NOC(=C3)CC4=CC=CC=C4
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
