3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
0.9160 -2.3380 0.7236 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 1.8147 -0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -3.1916 -0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -2.9214 1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 -1.1951 1.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 -0.3267 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 1.1302 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 -0.5670 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 2.1078 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 0.5040 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 1.5290 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 -1.8677 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 -1.3204 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 3.4603 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 0.2799 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 2.8788 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -2.0903 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 3.8439 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -1.0174 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 -0.8207 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -1.0420 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 0.2736 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -0.0173 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 -0.2388 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 1.1321 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3719 -0.5703 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -0.9192 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 0.8262 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1926 -2.7268 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 4.2183 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 1.1124 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 3.1757 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 -3.1015 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 4.8941 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 -1.1914 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 -1.0301 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -1.4376 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 0.3763 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -0.0220 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 1.6980 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 1.8632 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2109 0.5134 -1.7020 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 5 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-(9H-xanthen-9-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C20H17NO3S/c1-14-10-12-15(13-11-14)25(22,23)21-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,20-21H,1H3
4.3 InChlKey
OZCQEUZTOAAWDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2C3=CC=CC=C3OC4=CC=CC=C24
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
