3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
9.1360 0.0297 -0.6584 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4163 5.1795 -2.1232 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 -2.6494 -3.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 -1.7989 0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 2.5100 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 -0.4163 -2.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 0.4015 5.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 -2.0159 -1.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 2.2841 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 0.2065 -0.2988 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0861 0.8886 -0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3658 0.7854 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -1.2875 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 0.5689 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 -3.4634 -1.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6777 0.7584 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 1.0951 1.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1353 -3.8303 -2.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 -3.9587 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -1.5675 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 -0.3283 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 1.7255 2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 0.8091 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 3.0093 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -4.2806 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -4.0917 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -0.4483 2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 1.6056 3.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9157 -0.3724 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9498 1.7274 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 0.5188 3.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 4.3463 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 2.4055 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 -4.7354 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 -4.5466 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 -4.8681 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 -0.6360 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2518 1.4639 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 5.0794 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 3.1388 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8856 0.2823 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 4.4757 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 0.4448 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 0.3618 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 1.8648 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 0.3579 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 1.0771 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 -0.5004 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -3.8793 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 0.6665 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 2.7599 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -4.0225 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 -4.6963 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 -1.0868 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 2.5782 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 -4.1966 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -3.8284 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 2.8148 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 -1.2971 3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 2.3643 4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 -1.0958 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 2.6487 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 4.8296 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 1.3726 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 -4.9877 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7354 -4.6446 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -5.2210 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7111 -1.5560 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7714 2.1769 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 6.1203 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 2.6699 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 1.1567 5.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 13 2 0 0 0 0
5 17 1 0 0 0 0
5 58 1 0 0 0 0
6 20 2 0 0 0 0
7 31 1 0 0 0 0
7 72 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 43 1 0 0 0 0
11 16 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 49 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
22 28 2 0 0 0 0
22 55 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 34 1 0 0 0 0
25 56 1 0 0 0 0
26 35 2 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 59 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
29 37 1 0 0 0 0
29 61 1 0 0 0 0
30 38 2 0 0 0 0
30 62 1 0 0 0 0
32 39 1 0 0 0 0
32 63 1 0 0 0 0
33 40 2 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 41 2 0 0 0 0
37 68 1 0 0 0 0
38 41 1 0 0 0 0
38 69 1 0 0 0 0
39 42 2 0 0 0 0
39 70 1 0 0 0 0
40 42 1 0 0 0 0
40 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-3-[(2R,5S)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C33H30F2N2O5/c34-24-10-6-22(7-11-24)30(39)19-18-28(32(40)37-29(20-42-33(37)41)21-4-2-1-3-5-21)31(23-8-16-27(38)17-9-23)36-26-14-12-25(35)13-15-26/h1-17,28-31,36,38-39H,18-20H2/t28-,29-,30+,31-/m1/s1
4.3 InChlKey
WYMDQBFNYMAMNK-LTXXGDHTSA-N
4.4 Canonical SMILES
C1C(N(C(=O)O1)C(=O)C(CCC(C2=CC=C(C=C2)F)O)C(C3=CC=C(C=C3)O)NC4=CC=C(C=C4)F)C5=CC=CC=C5
4.5 lsomeric SMILES
C1[C@@H](N(C(=O)O1)C(=O)[C@H](CC[C@@H](C2=CC=C(C=C2)F)O)[C@@H](C3=CC=C(C=C3)O)NC4=CC=C(C=C4)F)C5=CC=CC=C5
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
