3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
3.0177 -3.3756 1.7557 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 -1.0932 -1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 1.7878 1.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 1.4117 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 2.3314 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 1.4257 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 1.1447 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 2.5747 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 1.1128 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 2.5025 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 0.7472 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 -0.7359 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 -1.5769 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 0.8491 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 -1.3010 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 -0.3474 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -2.9655 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 -2.6887 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 1.5586 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 -3.5200 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.8197 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 1.0826 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 -0.1049 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4284 0.1963 -1.8946 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5480 1.9333 -2.1464 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8447 3.4887 -0.0616 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3375 2.6198 1.3915 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2171 0.2349 -0.2030 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7727 1.0167 -1.6799 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.4261 1.5500 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5660 1.6772 1.7284 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3397 2.2596 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -0.6654 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 -3.6179 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 2.4987 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 -4.6014 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 -1.7451 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 -0.4760 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 2.5833 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 22 1 0 0 0 0
3 39 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
M ISO 8 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
8-chloro-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)benzo[b][1,4]benzoxazepin-3-ol
4.2 InChl
InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2/i5D2,6D2,7D2,8D2
4.3 InChlKey
QDWNOKXUZTYVGO-YEBVBAJPSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl)([2H])[2H])[2H]
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
