3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.2634 0.2693 1.3826 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 1.6690 1.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -0.6519 2.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 2.5291 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 2.4200 -1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 -0.3356 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -1.6603 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 0.4175 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -1.7455 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 -0.4269 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 0.2162 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 -2.7782 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -3.0071 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 1.8343 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 -0.9169 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 1.3086 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 -4.0190 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 -4.1341 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 0.1318 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8886 -0.9595 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 1.2659 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6823 0.0868 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 3.9590 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 4.5278 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 -0.1321 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 -2.7424 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 -3.1112 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -1.7783 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 2.2048 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 -4.9088 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -5.1100 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 -1.8482 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 2.1243 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 0.6827 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 -0.9375 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4443 0.4766 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 4.2755 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 4.3121 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 5.6209 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 4.2025 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 4.1667 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
16 21 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1-(4-methylphenyl)sulfonylindole-2-carboxylate
4.2 InChl
InChI=1S/C18H17NO4S/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15/h4-12H,3H2,1-2H3
4.3 InChlKey
OJMOGUKIYRAILM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)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
