3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
3.3642 -0.9036 1.1398 S 0 0 0 0 0 0 0 0 0 0 0 0
8.3936 3.0557 -0.3633 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 0.6338 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -0.3446 -2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 -1.5087 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 0.7693 0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 3.2255 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 2.8394 -0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -2.6063 1.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3583 -0.0296 -0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3739 3.1730 2.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 4.5605 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 -0.5071 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8172 -0.4635 -0.9434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8571 0.8392 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8971 1.9698 0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6282 1.9134 -0.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0186 -1.7454 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 2.9537 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 -1.8042 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -2.8558 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 -2.9733 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -0.2839 -3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -4.0837 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 -4.0250 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 -2.5024 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1033 0.3150 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 3.7117 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -3.0124 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 -5.3462 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2621 -3.4757 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 0.2958 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 5.0290 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 3.7090 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 -2.5738 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 3.4736 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 -3.3571 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 -1.2250 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 -2.5757 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8705 -0.1155 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4694 0.0030 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1238 0.8377 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 1.0742 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9760 1.9090 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5749 2.0271 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -0.7085 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 1.0543 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 1.8568 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 2.1121 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 2.7654 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 3.9650 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0548 -0.9520 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9513 -2.8508 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 0.4730 -2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 -1.2422 -3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 0.0206 -4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 -4.8827 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 -4.0059 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -2.3711 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -6.1344 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -5.7372 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 -5.1944 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7705 -3.9027 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1907 -2.9747 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 -4.2876 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.3065 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0591 -0.0630 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 -0.3820 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 5.7467 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 5.4150 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5521 4.8971 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 2.4570 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 4.1782 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 3.6354 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 -4.4383 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 -2.9924 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2818 -0.7286 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6769 0.7618 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7875 1.1671 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 2.6502 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 38 1 0 0 0 0
2 45 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
9 26 2 0 0 0 0
10 27 2 0 0 0 0
11 28 2 0 0 0 0
12 34 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 25 2 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 57 1 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 35 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 39 1 0 0 0 0
37 75 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 76 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 77 1 0 0 0 0
42 44 2 0 0 0 0
42 78 1 0 0 0 0
43 45 2 0 0 0 0
43 79 1 0 0 0 0
44 45 1 0 0 0 0
44 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C33H35FO10S/c1-18-7-10-25(15-24(18)16-27-13-14-29(45-27)23-8-11-26(34)12-9-23)33(39-6)32(43-22(5)38)31(42-21(4)37)30(41-20(3)36)28(44-33)17-40-19(2)35/h7-15,28,30-32H,16-17H2,1-6H3/t28-,30-,31+,32-,33?/m1/s1
4.3 InChlKey
ZLVUUHANEBJVJT-JTCDBNCGSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C2(C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC)CC3=CC=C(S3)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)C2([C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC)CC3=CC=C(S3)C4=CC=C(C=C4)F
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
