3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-8.0960 -1.1311 -0.7738 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0837 -1.9535 -0.5504 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1922 -1.2170 1.2140 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9970 0.8395 -0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 0.2431 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4109 0.2975 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7937 0.2076 -0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 0.9885 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 0.9596 -0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -1.4596 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0189 -1.7990 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9337 -2.1788 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -0.0334 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 0.8094 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 1.5817 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7742 -0.8288 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 1.8563 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -0.6117 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 0.6858 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 0.7912 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 1.1188 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.2976 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 0.9531 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 0.1318 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0595 0.4596 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9331 -1.0085 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1344 -2.0388 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4827 -2.5930 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7026 -1.0163 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8774 -1.6351 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 -3.2259 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 0.9519 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1151 2.2966 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 1.7147 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -0.7715 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -1.8298 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 1.8408 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 2.8628 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 -1.3569 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -0.7820 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 1.2813 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 1.3250 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 1.5042 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 0.0238 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 1.2096 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 -0.2469 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 13 2 0 0 0 0
5 19 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 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
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
4.2 InChl
InChI=1S/C17H20F3N3O3/c18-17(19,20)26-14-5-3-12(4-6-14)21-16(25)22-13-7-9-23(10-8-13)15(24)11-1-2-11/h3-6,11,13H,1-2,7-10H2,(H2,21,22,25)
4.3 InChlKey
CHOHWMGAQRIMFF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)N2CCC(CC2)NC(=O)NC3=CC=C(C=C3)OC(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
