3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-5.1233 2.8827 0.1184 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.4830 -0.1735 -0.3368 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4056 -1.5014 1.0239 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 -1.1752 -1.0346 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 -0.0680 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -1.8037 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5003 0.5280 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7053 0.1753 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 -0.2144 -0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 0.4820 -0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 -1.1372 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8850 -1.4313 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 -0.6159 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 -0.2608 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 0.5422 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 0.2467 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0109 0.7404 -0.3769 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3918 0.1179 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0673 2.2586 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -0.6257 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3630 -1.4043 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 0.4936 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 1.7043 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 -0.7054 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 1.7160 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 -0.6936 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1524 0.5170 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2528 -0.5943 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -2.0766 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 -2.3061 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 -1.6910 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 -0.2991 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 -1.4356 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0598 0.5987 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 -0.5509 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9093 0.8691 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 1.4099 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 0.4346 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 0.7821 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0715 0.4817 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8241 0.4320 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4084 2.5833 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 2.6698 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 2.7098 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3850 -1.7951 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9136 -1.7559 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 -1.8447 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 1.3942 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 2.6458 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -1.6799 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 -1.6451 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 16 2 0 0 0 0
6 20 2 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 39 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea
4.2 InChl
InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
4.3 InChlKey
LHRXHTKENPCGSZ-NSHDSACASA-N
4.4 Canonical SMILES
CCC(C)C(=O)N1CCC(CC1)NC(=O)NC2=CC(=C(C=C2)OC(F)(F)F)F
4.5 lsomeric SMILES
CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)NC2=CC(=C(C=C2)OC(F)(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
