3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
5.3006 -1.4171 0.0498 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 0.0465 -1.3337 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 0.4559 0.8020 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 0.4040 2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0155 -0.2883 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 0.8801 -0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 1.1911 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7271 -0.4405 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 -1.0347 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 0.0237 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -1.1491 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -0.0535 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -2.4108 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 1.9309 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 -2.5183 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -3.1401 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 -0.5305 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5776 0.1382 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 -0.3238 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 0.0594 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 3.2489 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -0.4027 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 -0.2112 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 4.3349 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6982 1.7749 2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 -0.5680 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 -2.9079 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 1.9946 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 1.6746 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 -3.1274 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 -4.2057 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 -0.4757 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 0.2076 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 3.3431 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 -0.6160 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 5.2703 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 4.3125 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 2.2387 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 2.3296 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 1.8210 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4741 0.2276 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7315 -0.5931 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3722 -1.5549 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dimethoxyphenyl)-1-prop-2-enyl-7-(trifluoromethyl)indazole
4.2 InChl
InChI=1S/C19H17F3N2O2/c1-4-10-24-18-14(6-5-7-15(18)19(20,21)22)17(23-24)13-9-8-12(25-2)11-16(13)26-3/h4-9,11H,1,10H2,2-3H3
4.3 InChlKey
BMIOASGFHBRKJL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2=NN(C3=C2C=CC=C3C(F)(F)F)CC=C)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
