3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-2.4049 3.7208 1.5079 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 0.7214 -1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -1.3032 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 -1.8550 -0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -1.6083 -0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4841 -0.9778 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -2.3686 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -0.7318 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5812 -2.0835 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -0.7905 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 0.6963 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 1.3759 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 -1.1950 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 1.4308 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -0.0932 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 2.7728 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 2.8261 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 3.4963 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 -1.9837 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 0.2087 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 -1.6763 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6935 -0.5820 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 -0.0949 -1.9415 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -1.8133 -2.1143 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0672 -3.3271 0.0809 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -2.4506 1.5162 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9807 0.1920 -0.3550 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5595 -0.5932 -1.8211 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -2.9365 1.5792 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6229 -1.2115 1.6788 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3826 -1.6413 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0705 0.9217 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 3.3000 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 4.5820 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -2.8556 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 1.0612 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 -2.2985 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 -0.3479 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 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]benzoxazepine
4.2 InChl
InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2/i7D2,8D2,9D2,10D2
4.3 InChlKey
QWGDMFLQWFTERH-UFBJYANTSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3OC4=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
