3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
5.0549 0.2577 -2.1076 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 2.5912 0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -0.5931 1.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 0.3502 -0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 -0.1158 0.7003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6721 -1.2453 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 1.2597 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 -0.9504 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 1.4214 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -1.9601 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 -2.6364 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 2.7282 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 2.3354 1.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4934 -0.0200 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -3.2522 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 -1.6290 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 -2.0182 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 2.6302 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 3.1340 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 1.9118 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 -0.2623 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.3162 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -4.6639 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -0.1682 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 0.4107 -2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 0.1684 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -0.4112 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 0.5218 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -2.9682 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 -3.2852 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -2.6213 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 3.5483 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 3.2836 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -2.6464 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 -3.2864 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -1.5589 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -2.4166 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -0.6872 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 -2.8200 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 -2.2279 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -1.0884 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 1.9223 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 3.6058 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 2.3199 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 2.4512 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6356 3.1765 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0544 4.1311 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 1.1566 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4477 1.5510 3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 2.7718 3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 0.5104 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 -5.3118 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -5.0958 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 -4.6662 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9280 3.2654 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -0.3545 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 0.6726 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6463 -0.7221 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 21 1 0 0 0 0
3 58 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-2-[(4R)-3-[(1R)-1-hydroxyethyl]-2,6-di(propan-2-yl)-5-propyl-1,4-dihydropyridin-4-yl]phenol
4.2 InChl
InChI=1S/C22H32FNO2/c1-7-8-17-20(16-10-9-15(23)11-18(16)26)19(14(6)25)22(13(4)5)24-21(17)12(2)3/h9-14,20,24-26H,7-8H2,1-6H3/t14-,20-/m1/s1
4.3 InChlKey
OINVVPOIGFSNHM-JLTOFOAXSA-N
4.4 Canonical SMILES
CCCC1=C(NC(=C(C1C2=C(C=C(C=C2)F)O)C(C)O)C(C)C)C(C)C
4.5 lsomeric SMILES
CCCC1=C(NC(=C([C@@H]1C2=C(C=C(C=C2)F)O)[C@@H](C)O)C(C)C)C(C)C
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
