3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
4.0414 -1.5976 2.3040 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -2.8262 0.5178 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 2.9573 1.9421 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 1.9739 2.6416 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 4.0300 1.9566 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 1.5057 -1.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -1.8283 -1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 0.1477 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 -0.8328 -1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 -1.8601 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9234 1.4601 -0.6466 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 0.6706 0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -2.8814 0.3657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3095 -2.2988 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 -0.3916 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 0.8710 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 -1.4207 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -0.4592 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 -3.7701 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -2.5904 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -1.4626 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 -1.5937 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 2.7960 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 -2.0458 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 -0.9181 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 -1.2097 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 1.7033 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 2.1455 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 2.3424 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 1.4581 -2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 2.0970 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 1.6549 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1810 -0.6423 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 2.8157 1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2752 -3.5318 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 -1.4251 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -3.1967 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -4.5634 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 -4.2410 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -3.2386 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.2172 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 -1.5931 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 3.1409 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 2.7787 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 3.4469 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 -2.2843 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 -0.2694 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 2.3542 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 1.1118 -3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 2.2451 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 1.4621 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4510 0.5258 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 17 2 0 0 0 0
8 33 1 0 0 0 0
8 52 1 0 0 0 0
9 33 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
18 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 33 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
4.2 InChl
InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1
4.3 InChlKey
MKLKAQMPKHNQPR-NSHDSACASA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(N(N=C2C(F)F)C)OC3=CC=CC(=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(N(N=C2C(F)F)C)OC3=CC=CC(=C3)C(F)(F)F
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
