3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-2.1405 -1.1785 -2.1021 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 1.5668 1.1208 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -1.2744 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -5.2629 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 -3.8668 2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9763 -4.2596 -1.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 0.3270 2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 2.5462 -0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9533 1.5868 -0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 3.1469 1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 3.7916 0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 1.0392 2.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 0.9531 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 0.2984 -0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 -4.1344 0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7168 -3.2114 0.8132 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9242 -3.4196 -1.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0481 -1.8741 1.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4797 -2.0582 -0.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0229 -0.8797 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 0.3244 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0506 1.5754 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 1.9650 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1427 3.2005 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 3.6200 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 2.7659 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9724 1.5734 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 1.2974 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 0.7281 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 0.1761 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 -0.3932 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 -0.6692 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 -4.5343 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6109 -3.0523 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 -3.3099 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 -2.0143 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 -2.1929 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -0.6528 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 -1.2594 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -4.9409 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -3.9753 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -4.3339 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 2.3949 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 1.4041 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 0.9535 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 1.1284 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 2.1523 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 4.0333 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 2.9755 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 3.8724 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 4.4982 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 1.9441 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 0.9243 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -0.0395 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -1.0506 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 3.3351 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 -1.5423 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 2 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
10 56 1 0 0 0 0
11 26 2 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 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
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5E)-5-sulfooxyimino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentyl] benzoate
4.2 InChl
InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/b19-13+/t12-,14-,15+,16-,18+/m1/s1
4.3 InChlKey
IEVWTBIZULGLHA-XKYBNXMZSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCCCC/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
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
