3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-5.8104 1.6480 -0.5684 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7608 -1.4732 0.2748 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -0.7701 0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -1.0173 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -2.5100 -2.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -2.3265 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 -2.9181 -2.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5540 -0.7262 2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 0.7997 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -1.5731 1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 3.1245 -1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 -2.5751 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8922 -0.5840 0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 1.7306 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8257 -2.0818 -1.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -2.4981 -1.2958 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3649 -1.6336 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0930 -1.9486 -1.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6232 -1.3489 0.9353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4922 -1.6430 -0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3252 -0.2979 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -1.0575 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -0.3770 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 0.9690 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 -1.1121 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -0.5008 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 1.5803 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3342 0.8453 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 3.1109 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 3.7161 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 4.7811 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 4.8481 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 3.8193 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4992 -3.5403 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -0.7003 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 -1.0527 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 -2.2369 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3488 -2.5795 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 -1.5990 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 -3.1540 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 -3.7217 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 -2.1630 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 -0.0488 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 2.6270 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 1.2713 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 3.6990 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1688 3.2472 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6221 -3.0791 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5585 -1.7171 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 5.4292 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 5.5571 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 3.4663 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 12 2 0 0 0 0
2 13 2 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
9 21 2 0 0 0 0
10 22 2 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
14 24 1 0 0 0 0
14 29 1 0 0 0 0
14 45 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 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 21 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 27 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 33 2 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C18H19ClN2O11S/c19-9-5-10(21-6-7-2-1-3-30-7)8(4-11(9)33(20,28)29)17(27)32-18-14(24)12(22)13(23)15(31-18)16(25)26/h1-5,12-15,18,21-24H,6H2,(H,25,26)(H2,20,28,29)/t12-,13-,14+,15-,18-/m0/s1
4.3 InChlKey
RNVHHPUYELVHRE-GLRLOKQVSA-N
4.4 Canonical SMILES
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl
4.5 lsomeric SMILES
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl
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
