3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
4.8140 0.3018 0.1894 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 2.8936 2.3322 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 1.3645 -2.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -0.6007 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 0.3557 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 -3.9114 -0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3079 -0.5004 -2.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 2.9491 -0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 2.4500 -2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 0.0714 1.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -1.7456 0.6787 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 0.2508 1.4707 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 2.2713 -1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 1.9424 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 2.1626 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 3.6862 -2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 -2.2594 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -3.6365 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 -0.5046 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 -1.5886 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -0.3243 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 -1.6956 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 -2.6574 -1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7817 1.0426 2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 -0.3225 -1.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2515 -2.1923 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 -3.6956 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 -4.6750 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 -2.0565 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 0.5112 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3873 0.6408 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9278 0.0740 2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 1.7533 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 2.0876 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 0.8787 2.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 2.5580 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 2.1207 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 1.9906 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7963 2.6510 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8781 2.7734 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 2.4931 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6795 1.1267 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 4.4387 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 3.9321 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 3.7682 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -3.9909 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 -1.5747 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3249 -2.1727 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -2.8554 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 1.2646 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3238 0.6054 3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 1.9734 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 1.5988 -3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 0.1346 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 -2.7922 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -3.4402 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -2.9924 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -4.7000 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 -4.4649 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 -5.6823 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 -4.6761 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -1.4442 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5370 0.5563 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3278 0.4033 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 -0.8815 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 2.1090 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 -4.4982 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 0.3745 -3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 0.5403 3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 3.5239 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4681 3.8827 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 53 1 0 0 0 0
6 23 1 0 0 0 0
6 67 1 0 0 0 0
7 25 1 0 0 0 0
7 68 1 0 0 0 0
8 34 1 0 0 0 0
8 71 1 0 0 0 0
9 34 2 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 19 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 46 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 31 1 0 0 0 0
25 54 1 0 0 0 0
26 29 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 35 1 0 0 0 0
32 65 1 0 0 0 0
33 36 2 0 0 0 0
33 66 1 0 0 0 0
35 37 2 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
4.2 InChl
InChI=1S/C25H34FN3O7S/c1-15(2)22-20(11-10-18(30)12-19(31)13-21(32)33)23(16-6-8-17(26)9-7-16)28-24(27-22)29(5)37(35,36)14-25(3,4)34/h6-11,15,18-19,30-31,34H,12-14H2,1-5H3,(H,32,33)/b11-10+/t18-,19-/m1/s1
4.3 InChlKey
JYZOJCGHDNOSSR-MMKWGKFASA-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)CC(C)(C)O
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)CC(C)(C)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
