3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-0.0609 2.9080 2.5762 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 4.7472 -0.6282 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6903 -3.2564 -1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4067 -3.6706 0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 -2.5028 0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1498 -2.8161 -0.9869 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 0.3834 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 1.7454 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -0.3641 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 2.5921 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 -0.3213 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 2.5451 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 -0.8852 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 -1.6035 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0147 -0.5515 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7844 -1.7755 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 -1.2644 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 -0.8150 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 -0.4831 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 2.7293 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 3.1050 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 2.7289 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 -2.2673 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 -1.4705 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -1.1387 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 -1.6326 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 3.8487 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 3.4726 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 4.0325 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 -2.3168 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 -2.4983 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0120 -3.2045 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 2.1737 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 3.5938 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -0.7448 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -0.1416 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 -1.4107 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -0.7002 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 -0.1196 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 3.2511 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2556 1.7596 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 3.3127 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 2.2983 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0461 -2.3729 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -1.8551 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -1.2572 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5930 -2.8179 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3557 4.2919 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 3.6153 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 -2.6917 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -2.1279 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5507 -3.7182 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 29 1 0 0 0 0
3 32 1 0 0 0 0
3 52 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 23 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 20 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 25 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 31 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
4.3 InChlKey
BURHGPHDEVGCEZ-KJGLQBJMSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=C(C=C1)C=CC(=O)O)C2=CC3=C(C=C2)NN=C3)C4=C(C=C(C=C4)F)Cl
4.5 lsomeric SMILES
CC/C(=C(/C1=CC=C(C=C1)/C=C/C(=O)O)\C2=CC3=C(C=C2)NN=C3)/C4=C(C=C(C=C4)F)Cl
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
