3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
1.3087 -2.5555 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 -2.9220 0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 1.7968 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 0.8167 0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 0.2272 1.2384 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 3.7646 -0.8967 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 1.6871 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 3.0746 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 0.4980 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 1.1468 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6398 2.9094 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 3.4148 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 -1.0904 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 2.5073 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 0.5409 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 -0.6945 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 -1.9812 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 -0.6085 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 -1.8440 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -1.8011 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -2.3588 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -3.2203 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -3.3080 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 3.2222 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 4.4066 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -1.0892 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 -1.5102 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 2.7215 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 0.4687 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 1.4610 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 -0.7471 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 -0.5620 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 -2.7696 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -2.0527 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 -3.7152 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 -3.8345 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0715 -2.7111 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 10 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-(furan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenol
4.2 InChl
InChI=1S/C17H14N4O2/c22-13-5-3-12(4-6-13)15-11-19-17-8-7-16(20-21(15)17)18-10-14-2-1-9-23-14/h1-9,11,22H,10H2,(H,18,20)
4.3 InChlKey
OPKXXSDVMPBIOF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)CNC2=NN3C(=NC=C3C4=CC=C(C=C4)O)C=C2
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
