3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
0.3369 3.8422 -1.1121 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 3.4077 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 3.8432 -2.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 0.0981 -1.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 1.1270 2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 -2.2284 -1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 -1.3152 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0764 -2.3801 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 0.7849 0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 -1.2721 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 1.3982 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8790 2.8897 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 0.6713 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 0.2051 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4485 0.7170 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 -0.2917 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 0.0176 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -0.4565 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 1.1292 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 -0.9563 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 5.4888 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 -0.3217 2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 -1.1267 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0752 0.4591 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 -1.3107 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 -0.6688 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 -0.9966 2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 -1.9393 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -3.3305 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3831 -0.7828 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 -2.0859 -2.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 -4.6161 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 1.2983 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 3.3036 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 3.1106 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 -0.8082 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 1.9977 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 5.4908 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9424 5.7975 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 6.1524 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 -0.0798 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 0.8698 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 -1.8332 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 -1.2834 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 -0.9780 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 -3.3610 -0.4453 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3553 -3.2251 -2.2164 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.2687 -1.4189 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7414 0.2273 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8467 -0.8318 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 -1.0997 -2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8126 -2.6888 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5583 -2.5805 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1837 -5.4834 -1.5415 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4187 -4.6105 -2.4799 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -4.7249 -0.7313 H 1 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 26 1 0 0 0 0
7 30 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 20 1 0 0 0 0
10 28 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 2 0 0 0 0
13 19 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 20 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
19 24 2 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
29 47 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
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
M ISO 5 46 2 47 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
4.2 InChl
InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1/i1D3,5D2
4.3 InChlKey
IMOZEMNVLZVGJZ-JVFKXMKASA-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)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
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
