3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
1.0191 0.1431 0.1835 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 1.4272 0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 -1.0920 0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 -2.2932 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 2.5107 0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4294 0.2322 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0747 0.0622 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 -2.2520 -0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 0.1049 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 0.1325 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 0.1071 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 -1.0617 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 0.1095 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 1.3527 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 0.1259 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 -1.0357 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1119 0.1847 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -1.1053 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 1.3082 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 1.3790 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 -1.1212 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0654 1.2922 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7447 0.0776 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0188 -2.8020 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0331 3.1359 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7308 0.2917 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7069 -1.2142 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 -0.8053 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 0.9724 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 0.0750 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 -2.0129 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 2.2897 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 0.1592 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 2.3335 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5341 -2.0957 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5998 2.2255 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 -3.1325 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 -2.2426 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -3.7279 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -3.0275 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 -2.0916 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 3.3873 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 2.4906 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 4.0602 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3193 -0.5757 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3376 1.2154 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8180 0.2863 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2931 -1.8179 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7614 -1.0380 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6791 -1.7385 0.1977 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 9 1 0 0 0 0
1 11 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 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
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
4.2 InChl
InChI=1S/C19H23NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27(21,22)12-13-5-6-17(24-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+
4.3 InChlKey
KUTAVMCJCVADGZ-BQYQJAHWSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)N
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)N
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
