3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
6.5003 3.3100 0.9915 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.9633 0.6756 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 -0.2067 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 -0.5011 -0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 -1.8236 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 -0.2992 0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4876 -0.8715 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -1.2452 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8490 -0.6207 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 -0.8849 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -1.3903 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 0.2632 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 -1.8904 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1741 -0.7001 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9143 1.7402 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -3.2083 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -0.0356 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2251 0.3621 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 1.1865 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 -0.7917 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6195 1.1176 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0021 1.6524 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 -0.3255 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6671 1.9488 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8385 1.6417 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9420 0.8966 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7575 0.7881 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -0.1461 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0475 -1.7637 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -2.2013 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 -0.8645 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -1.8367 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 0.0949 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 -1.0518 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 -1.5470 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 2.1503 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 2.1712 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 2.1168 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 -3.4704 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5236 -3.9954 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -3.2439 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 1.7523 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0093 -1.7425 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 1.0763 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3058 -0.9127 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2275 2.6799 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5043 2.0017 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9646 1.2458 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
4.2 InChl
InChI=1S/C21H22BrN3O/c1-14-21(15(2)25(24-14)19-6-3-5-17(22)12-19)16-8-9-18(11-16)23-13-20-7-4-10-26-20/h3-10,12,16,18,23H,11,13H2,1-2H3/t16-,18-/m1/s1
4.3 InChlKey
AVWKGOPLAKMQRG-SJLPKXTDSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1C2=CC(=CC=C2)Br)C)[C@H]3C[C@@H](C=C3)NCC4=CC=CO4
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
