3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 83 0 1 0 0 0 0 0999 V2000
-5.3030 3.4449 -0.4077 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9089 -1.1225 4.0757 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 0.4524 -0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -0.9631 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 3.7426 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3830 3.8481 -1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 1.0367 -1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6747 2.6293 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2878 0.9730 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 -4.2953 1.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -2.4069 -1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 -4.0577 -2.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4638 4.2750 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 2.8212 -1.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 0.3103 -0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 0.8464 1.2708 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1450 2.2600 0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3442 2.6118 -1.1382 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7883 2.8223 -0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7485 1.3397 -0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5988 1.5432 -0.8492 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6913 0.1492 -0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9238 1.6568 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 -3.2725 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 -3.3093 0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5864 -2.1886 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 -3.5927 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 -3.7246 -1.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2569 -2.4500 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 -1.6570 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 -1.1497 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -0.8001 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -2.3745 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6349 -0.2804 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 -0.9240 -3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1000 -2.2154 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4086 1.0773 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4552 -0.4998 1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 0.4425 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 -1.6524 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1112 2.7471 2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 4.4572 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 0.2323 2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2109 -1.8626 3.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 -0.9203 3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2792 2.5905 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8085 3.1664 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 1.4965 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 1.2787 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 -0.0969 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 3.7756 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3788 3.5533 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 0.8906 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -3.1261 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 -4.2386 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 -2.3451 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -2.8179 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 -4.5319 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 -4.5552 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5492 2.7208 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 -1.5565 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 -2.5392 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -3.2651 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -5.1590 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3908 -0.0613 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 -1.5942 -3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 -0.5602 -3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8405 -1.4136 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0927 -2.7799 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4354 -2.8885 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2652 -4.9116 -3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 1.3466 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -2.3928 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 1.9339 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8413 3.5490 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1157 3.1139 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8311 5.2185 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 4.9409 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 3.8331 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5074 0.9681 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1275 -2.7584 3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
1 14 2 0 0 0 0
1 17 1 0 0 0 0
1 42 1 0 0 0 0
2 45 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 20 1 0 0 0 0
7 53 1 0 0 0 0
8 23 1 0 0 0 0
8 60 1 0 0 0 0
9 23 2 0 0 0 0
10 25 1 0 0 0 0
10 64 1 0 0 0 0
11 26 2 0 0 0 0
12 28 1 0 0 0 0
12 71 1 0 0 0 0
15 32 2 0 0 0 0
15 37 1 0 0 0 0
16 34 1 0 0 0 0
16 37 2 0 0 0 0
17 37 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
33 63 1 0 0 0 0
34 38 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
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 43 1 0 0 0 0
39 72 1 0 0 0 0
40 44 2 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 45 2 0 0 0 0
43 80 1 0 0 0 0
44 45 1 0 0 0 0
44 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C28H36FN3O12S/c1-13(2)20-18(21(14-5-7-15(29)8-6-14)31-28(30-20)32(3)45(4,41)42)10-9-16(33)11-17(34)12-19(35)43-27-24(38)22(36)23(37)25(44-27)26(39)40/h5-10,13,16-17,22-25,27,33-34,36-38H,11-12H2,1-4H3,(H,39,40)/b10-9+/t16-,17-,22+,23+,24-,25+,27-/m1/s1
4.3 InChlKey
AWGDNYJLUILGBY-ZYBQEGLCSA-N
4.4 Canonical SMILES
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)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
