3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
0.4131 -1.6861 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 0.7842 0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 0.4167 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 1.4692 -0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 1.6756 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2661 0.7249 -0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9668 -0.2733 1.2730 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7478 0.8847 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -0.1681 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 -0.0373 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 -0.5792 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 -1.6317 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4715 -1.8422 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 2.1106 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 -0.4662 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8853 0.1540 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 -0.5075 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0319 0.5296 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5588 -1.8343 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 0.3201 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 3.0291 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9376 -2.0665 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8460 -1.0063 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 1.5431 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 -0.1905 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 0.7253 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 1.9300 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 0.7004 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -1.0361 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8753 -1.0279 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5225 -0.6900 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9306 -0.4976 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5680 -1.7044 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9925 -2.4529 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 -2.6496 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -2.2026 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 2.4612 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 2.1189 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 2.8453 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 1.4165 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 -2.6729 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 1.1421 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4345 3.1298 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 3.7300 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 3.2152 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -3.0873 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9112 -1.2143 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 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
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
4.2 InChl
InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+
4.3 InChlKey
MFWNKCLOYSRHCJ-AGUYFDCRSA-N
4.4 Canonical SMILES
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
4.5 lsomeric SMILES
CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
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
