3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.3327 3.8573 0.9270 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 3.7209 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4487 4.5247 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 -0.3497 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 1.7676 -2.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4495 -2.0488 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 -3.0396 1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7381 -2.4919 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 0.8522 -0.3292 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 -1.5120 0.8279 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 1.3244 0.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8670 2.2469 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 0.1585 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 0.0777 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 1.1281 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 -0.1584 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 0.4770 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 -0.4182 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -0.8682 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 -0.3393 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 4.6828 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 0.4364 -2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -1.4927 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 -0.9224 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 -1.4136 2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9200 -0.2764 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 -1.9905 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 -2.2608 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9136 -1.1888 -2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 -2.7951 2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2555 -1.6884 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 1.9030 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 2.4193 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 1.8702 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 -0.0290 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 0.0734 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 4.1423 3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 4.7072 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 5.6998 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 0.9324 -3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1624 -1.4475 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 -1.7928 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 -0.3344 -3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -1.4226 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 -0.1600 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 -1.1972 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -3.2467 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -3.4175 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 -1.9629 3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6121 -3.4011 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1732 -2.7170 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9855 -1.6993 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6375 -1.0565 -3.3248 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 12 1 0 0 0 0
1 21 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 47 1 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
4.2 InChl
InChI=1S/C21H22N2O7S/c1-4-30-18-10-13(8-9-17(18)25)16(11-31(3,28)29)23-20(26)14-6-5-7-15(22-12(2)24)19(14)21(23)27/h5-10,16,25H,4,11H2,1-3H3,(H,22,24)/t16-/m1/s1
4.3 InChlKey
PEUJABWEZWJNBO-MRXNPFEDSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)O
4.5 lsomeric SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)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
