3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
6.0500 0.0714 0.7198 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 4.5130 0.7847 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 -3.4861 0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 -1.2419 2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9593 -0.1833 -1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 0.2458 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -1.2377 1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0381 0.5830 0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 -1.0546 -0.7053 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 0.7423 -0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 1.1638 -0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -2.9349 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -1.3597 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 -1.4783 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 -2.1068 0.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7135 -1.9040 1.5398 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1169 -0.6470 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 0.6720 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 -1.6088 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 -1.1564 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4418 -1.7518 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 -3.3342 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 -3.8254 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6274 0.2587 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 1.6690 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5336 -0.3154 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 2.1591 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 2.3817 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 1.9162 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8143 1.1799 2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1575 3.3426 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 2.8771 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 3.5902 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9621 1.1411 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 1.1194 -3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 -3.2073 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -1.4372 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -0.2856 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 -2.0391 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 -2.9673 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -1.6284 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 -1.1365 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 -2.3662 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4752 -2.1083 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5699 -3.1798 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -4.3906 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -2.7389 -3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 -3.5819 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -4.8829 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 -3.6951 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 -3.9669 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9828 -1.4020 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 2.8521 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 2.3428 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 2.3561 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 2.2003 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4080 1.3691 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 0.8093 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7594 1.1811 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 2.1799 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 3.8971 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 3.0697 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9949 1.4928 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 1.8110 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2651 0.7539 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 0.4386 -4.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 2.1185 -3.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 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 15 1 0 0 0 0
3 51 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 26 1 0 0 0 0
5 34 1 0 0 0 0
8 26 2 0 0 0 0
9 14 2 0 0 0 0
9 24 1 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
11 18 1 0 0 0 0
11 24 2 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 26 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
4.2 InChl
InChI=1S/C24H32FN3O6S/c1-6-34-21(31)14-19(30)13-18(29)11-12-20-22(15(2)3)26-24(28(4)35(5,32)33)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18-19,29-30H,6,13-14H2,1-5H3/b12-11+/t18-,19-/m1/s1
4.3 InChlKey
MSHKEMUMXTZIIT-MCBHFWOFSA-N
4.4 Canonical SMILES
CCOC(=O)CC(CC(C=CC1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O)O
4.5 lsomeric SMILES
CCOC(=O)C[C@@H](C[C@@H](/C=C/C1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O)O
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
