3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-0.9537 2.6197 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 0.4747 2.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 5.3643 -1.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2704 -2.7108 -1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 -5.4885 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1834 -1.7575 -1.0376 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.9117 -0.2661 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 4.0600 0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 -0.4346 -0.0337 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0302 0.8652 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -1.5876 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5326 0.6518 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8393 -0.5335 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 -2.8922 -1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 0.1832 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 0.3248 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 1.5606 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 1.6809 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 2.9859 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -0.7997 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 4.6439 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -0.6932 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 0.5368 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 3.6503 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 4.4594 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -1.8614 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 3.7234 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 -3.1273 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -1.7215 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 4.2500 -2.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 -2.8473 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 -4.2530 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -4.1131 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6504 -1.3877 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 -5.5597 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 -0.6874 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 1.2152 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 1.6577 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.4130 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -2.5094 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9751 0.4768 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9971 1.5595 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9264 -0.6777 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5243 -0.2973 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3887 -0.4277 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1901 -2.7494 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6122 -3.0509 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 -3.8150 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 3.2908 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 2.8606 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -1.7386 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 5.5430 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 4.9432 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 0.6339 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 4.1732 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 3.2306 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 2.6545 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 3.8768 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 -3.2087 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -0.7338 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 4.1144 -3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9146 3.7159 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2354 5.3162 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 -4.9905 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6031 -1.4662 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8290 -0.7541 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9313 -0.9446 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -6.6171 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -5.2067 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 -5.0460 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 15 2 0 0 0 0
3 25 2 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 32 1 0 0 0 0
5 35 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 45 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 32 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
4.2 InChl
InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
4.3 InChlKey
CUJLWYCUPPPASA-NRFANRHFSA-N
4.4 Canonical SMILES
CCC(=O)N1CCOC2=C(C1)C=C(C=C2C(=O)NC3CCCN(C3)C)C4=CC(=CC(=C4)OC)OC
4.5 lsomeric SMILES
CCC(=O)N1CCOC2=C(C1)C=C(C=C2C(=O)N[C@H]3CCCN(C3)C)C4=CC(=CC(=C4)OC)OC
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
