3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-2.8465 3.5805 -0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 0.4494 1.1129 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4716 -2.1380 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -1.8922 -0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 -0.8046 -0.9654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7844 -1.0897 0.2859 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7272 0.7185 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 1.3888 -0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0909 -1.2734 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -0.1565 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 -0.6367 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -1.0472 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 2.7153 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 -0.0162 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 -0.5944 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0163 -3.4715 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 0.0685 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 1.4270 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3070 -0.6472 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 2.0700 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5448 -0.0044 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6303 1.3542 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 -1.3214 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 -2.1133 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 1.1176 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 0.9206 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 1.6430 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 -2.3661 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -0.9844 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -0.7466 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 0.6312 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 -0.2450 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 -1.3984 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 2.5925 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3894 3.1869 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 1.0056 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 4.4191 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8396 -3.4112 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 -4.0754 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -3.9094 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 2.0097 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 -1.7048 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5452 3.1272 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4420 -0.5609 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5941 1.8547 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 37 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 11 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 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4S,5R)-5-(2-methyl-5-phenylpyrazol-3-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
4.2 InChl
InChI=1S/C18H23N3O/c1-20-18(10-17(19-20)13-5-3-2-4-6-13)16-11-21-8-7-14(16)9-15(21)12-22/h2-6,10,14-16,22H,7-9,11-12H2,1H3/t14-,15+,16-/m0/s1
4.3 InChlKey
KFEOQDKWOCCOJH-XHSDSOJGSA-N
4.4 Canonical SMILES
CN1C(=CC(=N1)C2=CC=CC=C2)[C@H]3CN4CC[C@H]3C[C@@H]4CO
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
