3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.9280 -1.3092 0.7794 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 0.0630 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 -2.6068 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 -0.8259 1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 1.6987 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -1.5524 -0.9100 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 -1.2052 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 -0.4385 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -1.6177 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 0.4109 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 -1.3319 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 -0.2790 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 -0.3320 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2769 -2.6690 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 1.6381 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -2.5153 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 -0.1007 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 2.3586 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 2.3886 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 1.2610 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4467 -0.5257 -1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 2.1978 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 0.4111 -2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 1.7728 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 3.1087 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 0.6132 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -2.3021 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5019 -3.5821 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6354 -3.3456 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 -0.5304 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0836 1.8223 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 3.3520 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 2.5287 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 3.3770 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 2.5601 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4261 1.8548 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -1.5787 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 3.2705 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 0.0804 -3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 2.5012 -3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 3.2757 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 3.6153 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 3.5318 1.0780 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 7 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 26 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-N-(2-oxo-3-propan-2-ylidene-1H-indol-5-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C18H18N2O4S/c1-11(2)17-13-10-12(8-9-14(13)19-18(17)21)20-25(22,23)16-7-5-4-6-15(16)24-3/h4-10,20H,1-3H3,(H,19,21)
4.3 InChlKey
CDERLIUJSXSXFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C1C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3OC)NC1=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
