3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
2.4985 -1.6920 -0.0458 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 -2.3339 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -2.2820 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9611 3.6619 -0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4677 4.3893 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -1.3623 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9345 3.1103 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 -0.0838 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0779 -2.3603 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 -2.1908 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 0.5631 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 0.4902 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -0.9536 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5694 -3.7721 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 -3.3716 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 2.4264 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 1.8297 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0767 1.7567 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 0.5464 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 -0.6881 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 -4.7937 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -4.5993 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 0.7482 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9834 1.7213 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7797 2.0133 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 2.9374 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2585 4.2893 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 0.1177 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 -0.0096 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 -0.1300 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 -4.0435 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 -3.3216 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 2.2941 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 2.2175 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0580 -1.5075 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0667 -5.8168 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 -5.4804 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9979 -0.0975 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 1.6817 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 2.2525 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 3.8561 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 3.7208 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 4.4829 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 5.2625 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5264 4.6047 0.8748 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 8 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 45 1 0 0 0 0
6 9 2 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 18 2 0 0 0 0
12 29 1 0 0 0 0
13 20 1 0 0 0 0
13 30 1 0 0 0 0
14 21 2 0 0 0 0
14 31 1 0 0 0 0
15 22 2 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(NE)-N-[(6E)-6-[2-(1-hydroxypyridin-4-ylidene)ethylidene]cyclohexa-2,4-dien-1-ylidene]-4-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C20H18N2O4S/c1-26-18-8-10-19(11-9-18)27(24,25)21-20-5-3-2-4-17(20)7-6-16-12-14-22(23)15-13-16/h2-15,23H,1H3/b17-7+,21-20+
4.3 InChlKey
MYEJOKLXXLVMPR-STNHEDLKSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)N=C2C=CC=CC2=CC=C3C=CN(C=C3)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)S(=O)(=O)/N=C/2\C=CC=C\C2=C/C=C3C=CN(C=C3)O
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
