3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
5.7231 -0.1217 0.0053 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 0.5924 1.8666 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 3.8707 -0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 -1.1279 1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 1.3020 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 0.1588 0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3918 1.4174 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 2.6337 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 0.0204 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 2.6288 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 3.7974 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 -1.0952 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7973 -0.4569 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 -2.1080 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9818 -0.9738 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -2.2343 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 0.4396 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 -0.4980 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -3.1776 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 0.3901 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 -0.0769 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -2.1664 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 -3.2148 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 1.1374 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6668 1.5103 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 0.5480 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 2.6195 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 2.8280 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 2.4864 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 2.7174 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3815 4.7354 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 3.7083 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 4.6487 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3212 -0.2097 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 -1.2316 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 -2.9722 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 -2.6618 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 0.8242 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -0.8715 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -4.0026 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 0.7276 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 -2.1262 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 -4.0368 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 12 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-2-fluoro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
4.2 InChl
InChI=1S/C19H20ClFN2/c20-16-5-6-17-14(12-16)4-3-13-2-1-9-23-18(13)19(17,21)15-7-10-22-11-8-15/h1-2,5-6,9,12,15,22H,3-4,7-8,10-11H2
4.3 InChlKey
UTRNCHWURQHTSN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1C2(C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)F
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
