3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-3.0629 -1.0339 -0.9552 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.7203 3.5666 -0.3515 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 0.3715 1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 0.8702 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8717 -1.7524 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 3.0014 0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 2.8246 0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -0.2830 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 -2.4409 -1.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 3.4866 -1.5793 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 4.5606 1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 0.6528 0.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9548 -0.6584 0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8297 1.8438 0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0353 -0.7849 1.3366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9500 1.5733 1.6603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1285 -1.9963 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 2.7010 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 -2.1248 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 -2.9828 2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 -3.2396 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -4.2261 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 -4.0977 2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 0.3442 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 -2.5660 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 3.7342 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 -3.3563 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -5.4286 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1487 0.6476 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -3.6628 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 4.9134 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 3.8012 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 -2.7322 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 3.8158 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 -3.3567 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7297 -1.1304 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 -2.4288 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5042 0.0868 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5987 0.2578 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1585 1.0913 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3474 1.4333 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 2.2669 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0016 2.4379 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 0.6125 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.6259 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 1.9963 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -0.8768 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 1.4775 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 2.4517 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 3.6462 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -1.3541 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 -2.8972 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -4.8566 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 -2.8837 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -4.3992 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4722 -5.1493 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 -6.1307 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 -5.9818 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 0.1925 -3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 0.2279 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 1.7295 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 -4.2511 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 -4.3223 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -3.2369 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 5.5502 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 5.4973 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7112 4.5700 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 2.8493 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 4.5909 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 4.0405 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -4.4276 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 -2.7092 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 -0.5130 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 0.9780 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1992 1.5672 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6391 3.0487 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 36 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 18 1 0 0 0 0
7 32 1 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 26 2 0 0 0 0
11 32 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 23 2 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 53 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
27 33 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 37 1 0 0 0 0
35 71 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 72 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 43 2 0 0 0 0
41 75 1 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1
4.3 InChlKey
XYBGJUIUCFENGS-IFUGWHCZSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)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
