3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
0.4985 -2.0052 0.1938 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 0.3716 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 -0.9951 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 1.7348 -0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 2.9882 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 -3.7011 1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 -0.1270 -1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7751 2.3152 1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 5.0202 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -2.8127 -0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0831 -1.0357 0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -0.2908 -1.4873 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 0.2556 -1.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 -0.5542 -0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2440 -1.5207 0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0768 0.8757 0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6817 1.3020 -0.3131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8843 -0.9416 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2924 2.6773 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 -3.7907 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 -1.0616 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7390 -0.7120 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 2.3962 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 -5.0243 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9034 -1.2306 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 3.2570 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 4.2002 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -0.2026 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5097 -1.7387 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 0.1131 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 4.3918 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0699 -3.0874 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5431 1.2032 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 -0.6705 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -3.4712 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8791 1.5097 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5722 -0.3640 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8936 0.7261 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 -0.5763 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -1.6516 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 0.8786 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 1.3336 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -0.8891 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 3.4394 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 2.6654 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 -2.9761 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 -4.8238 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7841 -5.8484 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -5.3166 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8212 -2.3146 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8315 -1.0043 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9347 -0.7425 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5180 2.6326 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4340 3.8191 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3170 3.9687 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 -1.8434 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2346 -1.1123 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 3.5958 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 5.3520 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 4.3953 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -3.7989 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 1.8237 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0022 -1.5227 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 -4.4656 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0052 -2.8067 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1294 2.3584 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3622 -0.9741 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9338 0.9646 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 27 2 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 46 1 0 0 0 0
11 21 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 21 2 0 0 0 0
13 28 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
32 61 1 0 0 0 0
33 36 1 0 0 0 0
33 62 1 0 0 0 0
34 37 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 38 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C25H30N4O8S/c1-6-12-29-23(18-10-8-7-9-11-18)27-28-25(29)38-24-20(26-14(2)30)22(36-17(5)33)21(35-16(4)32)19(37-24)13-34-15(3)31/h6-11,19-22,24H,1,12-13H2,2-5H3,(H,26,30)/t19-,20-,21-,22-,24+/m1/s1
4.3 InChlKey
OKOBRLKGAITLQQ-MOGNJTFLSA-N
4.4 Canonical SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1SC2=NN=C(N2CC=C)C3=CC=CC=C3)COC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
-
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
