3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-1.7260 -1.6666 -0.9989 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 2.1744 -1.8247 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 0.3284 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 -1.0848 0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 1.3842 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6724 -0.7940 -1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 2.3959 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 -1.5591 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 0.7044 -1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 -2.0313 2.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.7525 -2.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 1.9664 -2.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 3.0204 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -0.0116 -0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2556 -0.8848 0.9901 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0039 0.5973 1.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5097 0.8250 1.5624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3243 -1.4113 -0.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8734 -1.0806 0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1539 2.2954 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 -1.1754 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4823 -2.2141 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -2.6723 -0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6349 -3.2831 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -1.3556 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -2.8422 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 -0.1731 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 0.2141 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 0.5499 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0779 1.3243 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 1.6600 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0193 2.0473 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0685 -1.4645 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6000 0.9171 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -2.4911 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 0.2791 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -1.5965 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 2.7318 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 2.8700 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 -0.7501 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3713 1.1785 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -0.9875 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 3.3402 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1779 -3.0738 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 -1.7319 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 -3.4613 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 -4.1796 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -3.3698 -3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -1.9590 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 -0.3358 2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 0.2847 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 1.6260 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 2.2236 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6610 2.9119 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7546 3.6518 -3.2843 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 11 1 0 0 0 0
2 12 2 0 0 0 0
2 13 2 0 0 0 0
3 17 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 18 1 0 0 0 0
6 42 1 0 0 0 0
7 20 1 0 0 0 0
7 43 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
10 25 2 0 0 0 0
11 55 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 35 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 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 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 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5Z)-5-sulfooxyimino-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-1-en-3-yl] benzoate
4.2 InChl
InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/b19-13-/t11-,12+,14-,15-,16-,18-/m1/s1
4.3 InChlKey
NCAVLZAQUKCVIQ-HSACFPHDSA-N
4.4 Canonical SMILES
C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)OC(=O)C2=CC=CC=C2
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
