3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-5.5671 1.5930 1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 2.4098 -2.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 0.3747 2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -4.0138 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6401 2.1448 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 0.6782 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 1.3710 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 1.5136 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 2.0041 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 2.2096 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4823 -0.0887 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4957 0.9336 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3728 1.4323 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 2.0912 -0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9834 2.8068 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 2.2512 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 -0.7368 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 -0.7598 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 2.6707 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 -0.1768 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -0.0259 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 -1.5153 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 -1.4243 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -2.0556 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 -2.0786 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 3.3565 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 3.2585 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -2.7266 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7908 -2.7331 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 -2.5179 1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 -3.8569 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 -3.7497 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 -4.6397 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 1.0412 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5693 2.5806 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 3.0822 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 1.9127 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 3.2689 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 1.9035 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 -0.1457 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 1.0939 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5100 1.9891 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 0.3807 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 2.5321 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 2.0899 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 3.8721 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1800 2.4407 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3087 -0.2587 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4747 -0.2800 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5366 1.6096 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 0.1415 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -0.1698 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -2.5517 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -2.5404 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2948 4.4309 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 3.2240 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 2.9316 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 4.2930 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 3.2569 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 2.6749 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 -2.8220 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0416 -2.4330 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -4.8272 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6181 -4.6381 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -4.7306 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1773 -4.1341 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -5.6564 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 45 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 25 2 0 0 0 0
18 49 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
22 23 1 0 0 0 0
22 29 2 0 0 0 0
23 30 2 0 0 0 0
24 28 2 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
4.2 InChl
InChI=1S/C27H34N2O4/c1-19(2)16-24(29-17-20-6-4-5-7-23(20)26(29)31)25(30)28-18-27(12-14-33-15-13-27)21-8-10-22(32-3)11-9-21/h4-11,19,24H,12-18H2,1-3H3,(H,28,30)/t24-/m0/s1
4.3 InChlKey
SDLMAOQSZXEDSX-DEOSSOPVSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)NCC1(CCOCC1)C2=CC=C(C=C2)OC)N3CC4=CC=CC=C4C3=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
