3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-0.7577 -4.7753 -0.0708 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 -2.2905 -0.6971 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2489 -0.7976 -0.1065 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1345 -1.8778 1.4084 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 -4.8060 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 -5.4219 1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 1.8941 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 0.8802 0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 1.8329 0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 3.8831 -0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 2.7014 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9414 -5.3846 -1.1418 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 4.2759 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 2.9515 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 4.9918 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 1.3564 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 2.7150 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 4.1905 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0729 -0.4509 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 0.5367 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 -1.4104 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1715 -0.8215 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 -3.1108 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 0.5053 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -0.2229 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 -2.7403 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 -2.1513 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 2.7330 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0813 -0.2860 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1239 -1.0141 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1645 -1.0457 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9428 1.7135 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 0.6056 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0141 1.8472 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 -0.2348 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8664 -0.3686 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0116 0.8730 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0043 -1.2764 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 4.1259 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 4.9295 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 5.2372 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 5.9445 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 3.4337 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 3.2725 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 4.7875 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 -1.1413 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7795 -0.0879 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 4.5799 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9087 1.0883 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2075 -0.2036 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 -3.4713 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 -2.4186 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8912 -0.3112 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1899 -1.6036 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0395 -1.6615 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 3.4780 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6433 -6.0300 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 -5.6108 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 0.4319 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 2.7055 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -1.2245 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8425 0.9856 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 38 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 14 2 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
10 48 1 0 0 0 0
11 28 1 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 30 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 59 1 0 0 0 0
34 37 2 0 0 0 0
34 60 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C26H24F3N5O3S/c27-26(28,29)19-8-10-20(11-9-19)32-25(35)31-16-4-7-21-17-24(18-5-2-1-3-6-18)34(33-21)22-12-14-23(15-13-22)38(30,36)37/h1-3,5-6,8-15,17H,4,7,16H2,(H2,30,36,37)(H2,31,32,35)
4.3 InChlKey
CSEPEVFNTFMBAE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)CCCNC(=O)NC4=CC=C(C=C4)C(F)(F)F
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
