3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-9.0759 0.2594 -0.7375 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 -0.5710 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7997 0.4270 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 0.7348 -1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4974 0.1768 -0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4329 1.5466 -0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1756 -1.4975 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4472 -2.5938 -1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2367 -0.6949 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 0.3534 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 -0.2198 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0356 -0.3424 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -0.0953 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 0.3225 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 0.4031 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 -0.0708 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 0.8289 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 -0.6145 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8157 -0.5761 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 -1.5079 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8495 0.7056 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9138 0.8517 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 -1.6244 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2378 0.5889 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 0.9227 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0469 0.8395 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 -0.3107 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6481 1.9135 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1175 -0.3880 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7815 -0.7020 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 1.8364 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7272 0.6857 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8839 -1.5877 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -0.4199 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1329 1.1835 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 -1.0280 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 -2.3335 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 1.6195 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 1.2347 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 -2.5362 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8557 1.4095 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 0.3234 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 1.9710 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5800 -1.6595 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 -1.1440 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0850 2.8138 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7135 -0.7025 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1521 -1.7164 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3278 -0.2343 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4665 2.6725 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7708 0.6681 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6838 -2.3111 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 14 2 0 0 0 0
7 33 1 0 0 0 0
7 52 1 0 0 0 0
8 33 2 0 0 0 0
9 19 1 0 0 0 0
9 44 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 31 2 0 0 0 0
28 46 1 0 0 0 0
29 32 2 0 0 0 0
29 33 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 32 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid
4.2 InChl
InChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
4.3 InChlKey
YYOOFJZTRCPVFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)NC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC4=CC(=CC=C4)C(=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
