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
-2.3797 -3.7674 1.4815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -0.7330 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6614 1.2475 -0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4262 1.9188 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 1.5934 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0507 2.5597 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 0.5973 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 2.4847 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 0.5778 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 0.7578 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 -0.7258 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -1.3956 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 1.2047 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -1.4684 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 0.1043 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 -2.7915 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -2.8620 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -3.5230 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 2.0178 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 -0.1731 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1071 1.7348 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 0.6413 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 3.2856 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3455 2.9181 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -0.4149 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 1.1777 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 1.8824 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 3.4917 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7487 0.1893 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 -0.0970 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 1.8601 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 -0.9690 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6688 -3.3114 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0577 -4.6076 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 2.8894 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3181 -1.0250 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 2.3756 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 0.4263 0.4934 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
4. 国际命名与标识
4.1 IUPAC Name
8-chloro-6-piperazin-1-ylbenzo[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
4.3 InChlKey
QWGDMFLQWFTERH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
4.5 lsomeric SMILES
-
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
