3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
4.4917 0.5719 -0.0738 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 0.1613 -0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 1.9143 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 3.2708 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 2.8169 -1.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 -2.3921 1.9336 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.3938 -2.8383 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 -2.2004 0.7115 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2001 -0.5655 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -1.0836 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 -0.6787 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -0.1747 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 0.3555 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 0.1031 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 0.6500 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 1.0410 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4942 -1.6165 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 -1.2256 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 -1.8653 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -2.3834 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 -2.7741 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0073 1.2782 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 0.5277 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 2.4355 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 4.6720 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 0.8297 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 0.5590 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1809 -0.6889 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 1.3963 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -2.6528 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 -2.1923 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 -3.1162 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -3.7843 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2341 1.1313 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 2.3279 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9211 1.0886 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1309 0.5381 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -0.1228 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 1.5252 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 5.2034 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 4.8784 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9005 5.0144 -0.8044 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 13 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 26 1 0 0 0 0
13 22 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 24 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 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 37 1 0 0 0 0
23 38 1 0 0 0 0
23 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
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-(3-ethylsulfonylphenyl)-2-methyl-3-nitrobenzoate
4.2 InChl
InChI=1S/C17H17NO6S/c1-4-25(22,23)14-7-5-6-12(8-14)13-9-15(17(19)24-3)11(2)16(10-13)18(20)21/h5-10H,4H2,1-3H3
4.3 InChlKey
ZGABESXJCIMQSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC=CC(=C1)C2=CC(=C(C(=C2)[N+](=O)[O-])C)C(=O)OC
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
