3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
6.0704 3.4499 -0.2788 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.1025 1.5116 0.4740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5427 1.1064 -1.9457 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 2.5683 0.9028 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 0.3098 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 -2.2300 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0209 -3.1236 -0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -0.3992 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 1.0566 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3106 -0.2927 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 -3.4734 -1.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 -4.3507 1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 -1.6979 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9507 0.6071 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -1.3603 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6911 0.0415 0.4418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8744 -1.9289 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9546 -0.9150 -0.2715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5003 0.9404 0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3546 -1.3962 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 0.3904 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -3.2467 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 -4.2672 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 3.3527 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -4.0704 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 -5.4356 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 -0.6772 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 3.5484 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 3.7693 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 0.9223 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 4.1609 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 4.3817 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 0.4605 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 4.5774 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4832 1.7097 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 -1.2900 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -0.0736 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -2.1161 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 -0.7119 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 1.1231 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4245 -1.5532 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -2.3321 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 1.1599 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 -3.4489 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2860 -4.8821 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -4.5059 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 -5.5791 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 -6.3392 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 -5.2701 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 3.2412 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 3.6242 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 1.2873 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7245 -0.1429 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 4.3150 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 4.7054 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5153 0.2296 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 1.3706 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3641 0.6036 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 5.0540 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 27 1 0 0 0 0
9 21 1 0 0 0 0
9 30 1 0 0 0 0
10 21 2 0 0 0 0
11 22 2 0 0 0 0
12 23 2 0 0 0 0
13 27 2 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 33 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
30 35 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 34 2 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H24Cl3NO9S/c1-11(26)30-9-15-17(32-12(2)27)18(33-13(3)28)16(25-20(29)31-10-21(22,23)24)19(34-15)35-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29)/t15-,16-,17-,18-,19+/m1/s1
4.3 InChlKey
AZDNCEYOFMNMSH-NNIGNNQHSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)SC2=CC=CC=C2)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=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
