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
1.6226 1.6595 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3795 -0.8980 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -4.9091 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3001 3.0393 -0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8604 1.1633 0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 2.1940 0.1477 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5212 -3.6628 -0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 2.9225 0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5632 3.7720 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 1.7360 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 4.1695 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 2.9480 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 2.4350 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5763 1.0585 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7047 0.6558 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -0.6704 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 -1.6995 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 -3.1239 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 0.9639 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 -3.2044 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 -0.0482 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -1.3696 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -1.7304 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 0.2681 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -4.4621 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -4.7858 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 1.5148 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -0.6738 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -5.6806 2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 1.8195 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0376 -0.3691 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 0.8776 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 3.9445 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5927 0.1457 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 3.5400 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 3.2085 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 4.6721 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 1.0329 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 1.1981 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2570 4.8754 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 4.6913 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 3.2980 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8251 2.3112 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 1.8411 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 3.2914 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4006 0.5248 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4674 0.3462 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6163 1.4024 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -3.7590 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 -3.1684 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 1.9989 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 -3.3825 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -3.7931 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 -2.1682 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1099 -1.4729 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 -1.5062 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 -3.8594 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 -5.3111 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 2.2113 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 -1.6448 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 -6.6235 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -5.9236 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -5.1956 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5848 -1.1459 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 4.8665 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 3.5658 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5660 4.2145 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7166 -0.7471 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1526 -0.0842 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5957 0.5425 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 25 2 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 32 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 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
15 19 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 31 2 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
4.2 InChl
InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1
4.3 InChlKey
YKNAKDFZAWQEEO-IBGZPJMESA-N
4.4 Canonical SMILES
CCC(=O)N1CCOC2=C(C1)C=C(C=C2OCC3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC
4.5 lsomeric SMILES
CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=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
