3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.4834 -0.5831 -2.7053 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 1.4079 2.3774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6871 1.8404 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 2.0369 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8270 -0.9070 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 0.5395 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0722 0.3981 0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -0.0146 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 0.1250 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 -1.2066 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 0.9381 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 0.3991 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 -0.2474 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7087 0.6344 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -0.1104 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 0.7715 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -2.5875 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -0.3259 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 2.3903 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 0.0671 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -1.5945 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 -0.8084 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -2.4699 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 -2.0770 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 1.3841 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -0.6373 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 0.9218 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -1.5394 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0522 1.4670 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 -3.3195 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -2.8042 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 -2.7428 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 2.5997 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 2.8096 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 2.9214 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -1.9293 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2361 -0.5387 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -3.4580 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 -2.7603 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 2.7267 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 25 1 0 0 0 0
3 40 1 0 0 0 0
4 25 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]benzoic acid
4.2 InChl
InChI=1S/C18H15Cl2N3O2/c1-9-16(10(2)23-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(24)25/h3-8,21H,1-2H3,(H,22,23)(H,24,25)
4.3 InChlKey
MCENODSHXUWMEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1)C)C2=CC(=C(C(=C2)Cl)NC3=CC=CC=C3C(=O)O)Cl
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
