3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
8.4777 1.0806 -0.3015 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1529 -0.6213 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 2.5982 0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 0.7128 -0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 -0.5667 -1.5399 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 0.9008 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0304 -0.3143 0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 1.2292 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 0.7386 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 -0.1698 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 -2.9104 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 -0.2470 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -0.1290 -2.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 2.1356 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0607 0.3614 1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 -1.4820 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 1.5124 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -0.3673 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 1.0201 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 -3.8572 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -3.1623 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 -3.1596 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 1.7917 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 -1.2222 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 0.2036 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 0.4363 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 -0.0406 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9384 1.1307 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6258 0.1771 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3136 1.3487 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1572 0.8719 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -1.1815 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 0.1352 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 0.8835 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5795 -0.7955 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 2.4733 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 2.1309 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2661 2.8908 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 1.0463 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 0.3824 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6540 -0.6490 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5809 -1.1389 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 -4.8986 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -3.7499 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 -3.7681 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 -4.2181 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 -2.5819 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -2.9194 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 -4.2150 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 -2.5778 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5269 -2.9133 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 2.8609 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2864 -1.9512 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -0.5782 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2923 1.5048 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2829 -0.1929 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7278 1.8888 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 12 2 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 18 2 0 0 0 0
7 19 1 0 0 0 0
8 25 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
17 19 1 0 0 0 0
19 23 2 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one
4.2 InChl
InChI=1S/C23H26FN5O2/c1-22(2,3)16-12-17(14-6-8-15(24)9-7-14)27-29-13-18(26-19(16)29)20(30)28-11-10-25-21(31)23(28,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,31)
4.3 InChlKey
DTASTQAQBOZSRR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)NCCN1C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(C)(C)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
