3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
3.3859 3.1425 1.5146 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 1.4520 1.6820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 -1.4861 1.5687 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9632 -1.8842 -0.5553 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 -1.8356 0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 -0.3001 -0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 2.3164 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 1.4938 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 0.8743 -0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2454 -0.4145 -0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8701 0.8682 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 -0.0125 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 0.8733 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9065 -0.5361 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 -1.3325 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -1.0775 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 -2.6863 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 1.7274 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -2.4495 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -3.2437 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 -0.7047 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 0.3721 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 0.3076 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 1.6939 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -0.8771 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 3.7187 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 1.6678 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2122 -0.7753 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 1.8802 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 0.4496 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 -0.8774 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 0.5811 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 -3.2993 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 -2.9810 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6529 -4.3090 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 0.6787 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6767 2.2466 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1372 -0.6137 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 4.2278 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 4.1402 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 3.8107 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 21 2 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 23 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 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 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
4.2 InChl
InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)
4.3 InChlKey
CCCGEKHKTPTUHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)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
