3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-2.0374 -0.0746 -0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -1.3936 -0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 0.1958 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 -1.5249 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9621 0.5341 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 0.7272 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 -1.3106 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 0.7427 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 0.9353 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -0.9683 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -0.7761 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 1.2726 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 0.4051 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 0.6967 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 -0.1788 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 -1.4511 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8416 2.1684 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -2.5947 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 0.9254 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 1.2558 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -1.7494 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -1.8699 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 0.2375 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 1.8114 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 2.0093 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 0.5748 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 -1.5051 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 -1.1326 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -0.9367 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -1.1747 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 1.1480 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 2.3486 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 -0.1636 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 1.4582 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 0.0658 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -2.4177 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 2.5803 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 2.5151 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 2.5964 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 16 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1-adamantylmethyl)-5-methylpyrazole
4.2 InChl
InChI=1S/C15H22N2/c1-11-2-3-16-17(11)10-15-7-12-4-13(8-15)6-14(5-12)9-15/h2-3,12-14H,4-10H2,1H3
4.3 InChlKey
GFIMJSVZNMGNBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=NN1CC23CC4CC(C2)CC(C4)C3
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
