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
0.4295 -1.6908 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 0.7852 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 0.4108 -0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 1.4793 -0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 1.6790 -0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 -0.2757 1.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2877 0.7307 -0.8967 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4490 -0.1728 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 0.8903 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 -0.0370 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -1.6319 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 -0.5707 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 -1.8370 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 2.1092 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 -0.4693 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 0.1508 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 -0.5030 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 0.5292 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 -1.8321 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 0.3128 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 3.0299 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -2.0713 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 -1.0156 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 -0.1965 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7829 1.5513 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9892 -1.0436 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 0.6926 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 1.9341 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 0.7349 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -1.0262 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -2.4555 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 -1.7043 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5493 -0.6780 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 -0.4880 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 -2.1973 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 -2.6427 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 2.1141 2.1425 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4714 2.4584 1.1302 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1040 2.8466 0.5638 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3501 1.4102 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -2.6673 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1480 1.1311 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 3.2147 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 3.7348 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 3.1259 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3136 -3.0939 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 -1.2290 0.2236 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
M ISO 3 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-N-[9-(trideuteriomethyl)-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)/i1D3
4.3 InChlKey
MFWNKCLOYSRHCJ-FIBGUPNXSA-N
4.4 Canonical SMILES
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C2CCCC1CC(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
