3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.7899 -2.0469 -0.5778 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6343 -1.6635 1.5506 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 -1.8589 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 -0.2147 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 2.2108 -0.3061 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 1.3276 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 1.1929 0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3478 1.1008 -0.6597 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2912 -0.0823 -0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7834 1.1141 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 0.3032 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 -0.3288 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 -1.0607 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 1.2007 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -0.9339 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -2.4176 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 2.4980 2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1420 1.0108 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -2.3086 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 -3.0420 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -0.6969 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 0.3211 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 0.1750 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 1.6587 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -1.0586 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 3.5997 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 2.0824 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 1.8591 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 -0.4004 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 0.6594 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 2.1376 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 0.9406 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 -0.5682 -2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 0.3820 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -2.9829 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 2.5180 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 2.6032 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 3.3731 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 0.0194 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 1.1017 3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 1.7623 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -2.8850 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9506 -4.1111 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 0.7769 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 2.2648 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -0.8569 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7077 3.9821 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 3.6647 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 4.1644 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 21 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(difluoromethyl)-1-methyl-N-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboxamide
4.2 InChl
InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)
4.3 InChlKey
XTDZGXBTXBEZDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C
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
