3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.2950 -1.0667 2.1233 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 -2.1678 -0.1935 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 0.3103 -1.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 -0.6901 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8396 2.2294 0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 2.2726 0.9540 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 4.0445 -0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -1.2223 0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0397 -0.1139 -0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7689 -0.1718 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 -1.6726 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 1.1243 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -0.1042 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -1.0064 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -2.4291 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 -0.6756 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0229 0.0224 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 -1.1154 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -0.7129 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 1.0048 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 -1.6250 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 -1.2226 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 3.2671 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -1.6786 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 3.3998 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -1.5837 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 0.8719 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 -0.7043 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -2.4931 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -2.1188 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 1.5697 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 0.8707 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 0.7164 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -1.0288 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 -1.7796 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -0.5264 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 -2.2403 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 -3.2472 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 -2.8711 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 -0.4440 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 -0.3577 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 1.0818 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 1.7502 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -1.9796 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0333 -1.2616 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 3.4181 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 3.7624 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 24 1 0 0 0 0
3 9 1 0 0 0 0
3 40 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 25 2 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 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 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1
4.3 InChlKey
NFEZZTICAUWDHU-RDTXWAMCSA-N
4.4 Canonical SMILES
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3
4.5 lsomeric SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3
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
