3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-2.0372 2.5786 -1.7718 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 0.9471 -1.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 2.9095 -2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 3.1689 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 -2.6756 -2.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1576 -2.8380 2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -2.6333 3.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7038 2.2966 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 -0.8025 2.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5201 2.1665 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 -0.5616 0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 0.3498 -0.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0145 1.5458 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -0.4664 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 2.7908 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -0.5089 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 -0.2255 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 -1.4488 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 1.5159 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -0.9671 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 3.9990 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8351 -0.2415 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0099 -1.5553 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -2.1905 -2.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -1.9496 -2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 -0.6941 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 2.7213 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 3.9535 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 -1.0205 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 -2.3343 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 -2.0669 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 -3.2373 -3.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2021 -0.7209 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -1.8778 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8433 0.1517 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 -1.7053 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 1.6264 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 0.5480 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -1.6374 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 0.5773 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 4.9447 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 0.5768 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 -1.7782 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 0.2393 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 -1.4486 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 2.7026 3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 4.8766 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 -3.1448 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -3.0074 -4.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 -4.2200 -3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0962 -3.3055 -3.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7409 -1.5865 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6075 -0.4691 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4023 0.1266 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 -2.5334 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 -2.3880 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1615 0.0241 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -0.1808 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -2.0959 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 -3.5108 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 -2.4951 4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5247 3.2531 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
5 25 1 0 0 0 0
5 59 1 0 0 0 0
6 31 1 0 0 0 0
6 60 1 0 0 0 0
7 36 1 0 0 0 0
7 61 1 0 0 0 0
8 37 1 0 0 0 0
8 62 1 0 0 0 0
9 36 2 0 0 0 0
10 37 2 0 0 0 0
11 26 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 24 2 0 0 0 0
18 39 1 0 0 0 0
19 27 1 0 0 0 0
19 40 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 28 1 0 0 0 0
21 41 1 0 0 0 0
22 29 1 0 0 0 0
22 42 1 0 0 0 0
23 30 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 32 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 36 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 37 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[carboxymethyl-[[2-hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenyl]methyl]amino]acetic acid
4.2 InChl
InChI=1S/C26H25NO9S/c1-15-9-18(7-8-21(15)28)26(20-5-3-4-6-22(20)37(34,35)36-26)19-10-16(2)25(33)17(11-19)12-27(13-23(29)30)14-24(31)32/h3-11,28,33H,12-14H2,1-2H3,(H,29,30)(H,31,32)
4.3 InChlKey
OGODTFKKGYRAQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)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
