3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
-5.1753 1.3948 1.2492 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 4.3805 -0.8738 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 -3.4887 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4729 -1.8666 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3436 2.2221 1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 1.9885 1.7647 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 1.6107 1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3711 0.9331 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 -1.3496 -0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 0.4674 -0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 0.9184 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -3.2519 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 -1.7691 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 -1.2199 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 -0.9173 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -2.2069 0.0831 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1036 -1.6862 0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2749 0.4294 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 -1.4239 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 -1.6924 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -3.8822 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 -3.9472 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 -0.7187 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 -0.0130 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2562 1.4544 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9292 -0.3617 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 1.9153 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 1.9822 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 0.6716 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 0.1213 2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 2.9037 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 2.9706 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 3.4314 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 -3.5203 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -1.0720 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 -0.2520 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -2.3265 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1966 -2.6623 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 -1.5712 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -1.5412 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 -3.4281 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 -4.9577 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6879 -3.7444 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 -5.0229 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -3.5402 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 -3.8120 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1089 -1.0752 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8546 -0.6588 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 -4.0790 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3914 -2.1852 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8741 0.1882 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0385 -1.3006 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7220 -0.5838 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0954 1.5145 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 1.6341 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 0.5949 3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 -0.3537 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 -0.6034 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 3.2619 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 3.3816 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6142 2.5081 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 30 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 49 1 0 0 0 0
4 17 1 0 0 0 0
4 50 1 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 29 2 0 0 0 0
9 13 2 0 0 0 0
9 24 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
11 18 1 0 0 0 0
11 24 2 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
14 16 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 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
4.2 InChl
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
4.3 InChlKey
BPRHUIZQVSMCRT-YXWZHEERSA-N
4.4 Canonical SMILES
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
4.5 lsomeric SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)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
