3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-6.2278 2.0768 -0.5425 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -1.2135 -0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 1.4353 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2852 1.6717 0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 1.2454 0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 -0.9012 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -1.6012 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -0.4309 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -0.9079 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 0.6923 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 0.4549 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 -0.0431 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -1.4751 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 1.2579 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 -0.6715 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 0.6766 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 -0.6636 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3828 0.6147 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7795 -1.7121 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 -1.8231 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 2.1474 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 0.8478 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 -1.4788 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6439 -0.1989 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -1.9197 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -2.4247 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 -2.5119 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 2.2941 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 2.6308 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 -1.8876 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 1.4507 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -2.7132 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2886 -2.1978 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 -2.6656 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 -1.0937 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8243 2.6947 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1735 2.8665 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1803 1.4559 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8448 -2.2937 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7145 -0.0171 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 12 2 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-3-amine
4.2 InChl
InChI=1S/C18H16FN3O2/c1-23-15-7-10-6-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-4-11(19)8-12/h3-5,7-9H,6H2,1-2H3,(H2,20,21,22)
4.3 InChlKey
ZDNURMVOKAERHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC3=C2NN=C3NC4=CC(=CC=C4)F)OC
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
