3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
0.2279 -0.6253 0.3841 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 2.6273 -0.3902 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 -1.8529 1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 0.6426 0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 1.1143 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5978 -1.4005 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 2.0596 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -2.3281 -0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7893 0.2981 -0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3633 3.5079 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 2.9496 0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 2.8728 -1.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -0.8523 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -0.9944 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -0.4788 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 0.1356 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1515 -2.2564 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 -0.1385 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 0.0035 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 -0.2919 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 -1.2585 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 -2.3885 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4538 1.0372 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -1.1674 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8014 1.1838 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8001 -1.0208 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4745 0.1548 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0534 -2.7247 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1935 3.0468 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -3.3804 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4174 1.5255 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 -1.7473 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 0.0138 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -0.5376 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9990 1.1003 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5295 -3.1444 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -0.2176 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 -3.3990 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2722 2.1196 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3261 -1.8214 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1079 -2.6506 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0100 -3.3569 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5243 -3.1678 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 3.7672 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 3.5775 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 2.5970 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -3.0598 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 -3.7166 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 -4.2187 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4591 1.4670 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9652 2.3791 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4360 1.6594 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3598 4.4708 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 3.8046 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 2 0 0 0 0
5 19 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
8 24 1 0 0 0 0
8 30 1 0 0 0 0
9 27 1 0 0 0 0
9 31 1 0 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] dihydrogen phosphate
4.2 InChl
InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+
4.3 InChlKey
LXENKEWVEVKKGV-BQYQJAHWSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)OP(=O)(O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)OP(=O)(O)O
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
