3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 0 0 0 0 0 0999 V2000
-0.6047 1.1281 -0.3071 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 -0.8952 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5920 0.3554 0.7786 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 -0.0510 -0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 0.2962 -0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1297 1.8476 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -2.7255 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -1.6403 -0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9359 0.7766 0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 0.6380 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 0.4697 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 0.8704 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -0.6544 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 0.8422 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 0.5594 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7392 0.1635 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 -2.2688 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -0.5558 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3433 0.5027 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 0.7088 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 -2.1414 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -2.8944 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 1.5346 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 -0.2493 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9180 0.2090 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6984 3.1741 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 0.9640 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4373 0.6278 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 0.3826 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 0.7444 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 -2.5933 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 -3.9756 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 2.2963 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4892 -1.2473 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5475 1.0074 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3055 -0.7703 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8707 0.2825 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 3.9139 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3698 3.2530 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2479 3.3206 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 13 2 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
19 20 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
4.2 InChl
InChI=1S/C17H14N8S/c1-23-10-12(8-18-23)15-5-6-16-19-20-17(25(16)22-15)26-13-3-4-14-11(7-13)9-24(2)21-14/h3-10H,1-2H3
4.3 InChlKey
JYXHZDNTBJUJNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=NN3C(=NN=C3SC4=CC5=CN(N=C5C=C4)C)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
