3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-1.6192 0.2155 0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5842 -0.2881 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -1.2677 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 2.6172 -1.5346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 -3.2388 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 -2.2863 -0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 -2.6145 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -2.2394 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 -4.0905 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -3.6219 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 -2.1641 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 2.4575 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -0.6997 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3485 1.6311 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 -3.0603 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 2.2812 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 3.9422 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 2.0269 2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -2.6169 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -1.1148 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9653 1.7668 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 4.0286 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 0.1585 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 0.8953 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 0.6522 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 2.1264 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 1.8833 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 2.6204 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -2.3525 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -1.3860 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 -2.1187 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 -4.5603 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 -4.7805 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 -3.6198 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 -4.1295 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 2.0340 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 1.7361 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 -4.1296 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 2.8943 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 1.2511 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.0830 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 4.6306 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 4.1199 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 4.2373 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 2.0767 3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 1.0048 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 2.6824 2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 0.7145 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 1.7135 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 2.1794 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4569 4.6976 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7003 4.2587 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 4.3146 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 0.5239 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8793 0.0898 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 2.7005 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 2.2682 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 3.5790 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 41 1 0 0 0 0
2 3 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 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
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
4.2 InChl
InChI=1S/C22H30N6/c1-22(2,15-27(3)4)14-23-20-18(16-11-8-12-16)13-19-24-25-21(28(19)26-20)17-9-6-5-7-10-17/h5-7,9-10,13,16H,8,11-12,14-15H2,1-4H3,(H,23,26)
4.3 InChlKey
FKCXKEHHZXEWGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CNC1=NN2C(=NN=C2C3=CC=CC=C3)C=C1C4CCC4)CN(C)C
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
