3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.5724 0.2898 2.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 2.1528 -1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0945 -0.6882 1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1026 -0.6380 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 0.5782 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 1.7639 1.1201 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 1.9554 -0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8496 2.8216 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3926 -0.2571 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 -1.5594 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2472 -0.1036 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4803 -1.4670 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 1.9852 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 4.2923 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 2.7205 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 -2.7477 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -2.5301 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 -3.8402 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -3.7321 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 1.7050 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 0.2735 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 0.0333 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 0.9451 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 -1.1040 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 0.7194 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8214 -1.3298 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8308 -0.4180 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3328 -1.8208 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 2.3695 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 2.4496 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 0.1553 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3217 -0.3502 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 4.8732 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 4.4114 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 4.7362 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 3.3530 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 1.6985 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7490 3.0472 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 -2.8370 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4658 -2.4444 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 1.5999 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 -4.7865 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -4.5957 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 2.0378 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 2.3628 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 1.8317 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -1.8227 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3201 1.4314 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 -2.2323 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3964 -1.8358 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1344 -2.7241 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 -1.8064 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 21 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
12 17 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
4.2 InChl
InChI=1S/C22H24N2O4/c1-14(2)20(24-13-16-6-4-5-7-18(16)22(24)27)21(26)23-12-19(25)15-8-10-17(28-3)11-9-15/h4-11,14,20H,12-13H2,1-3H3,(H,23,26)/t20-/m0/s1
4.3 InChlKey
DPJGOBJIANTBKQ-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)NCC(=O)C1=CC=C(C=C1)OC)N2CC3=CC=CC=C3C2=O
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
