3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-1.0306 -0.3894 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 -1.5472 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 2.1294 1.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 -4.4655 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 -1.6189 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 0.3991 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 0.5429 0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 -2.9763 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 1.5567 -1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -0.1891 -1.4245 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 -0.5574 0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0809 -0.9589 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 -2.1411 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 1.8116 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 0.5060 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 -1.7118 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 2.5644 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1274 1.7510 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 2.3080 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 -3.3073 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 3.8532 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 3.6119 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 4.3769 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 2.0584 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5402 -1.9633 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 1.0038 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8531 -1.9732 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5830 -0.9285 2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -3.3517 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5765 -0.3938 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -0.2733 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -1.2429 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -0.1189 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 -2.4643 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -1.8689 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2252 -3.7587 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 4.4417 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 4.0820 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 0.6157 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 5.3885 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 2.9459 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 2.3379 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 0.7063 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 1.4097 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7365 -2.4998 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6352 -2.4859 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 -0.9829 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1763 -1.3037 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -0.7100 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 0.0255 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0113 -3.6875 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 -3.3587 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1583 -4.0873 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 -0.9239 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 36 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 39 1 0 0 0 0
10 26 1 0 0 0 0
10 30 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 20 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 22 2 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]carbamate
4.2 InChl
InChI=1S/C20H24N4O6/c1-20(2,3)30-19(29)22-10-9-21-12-6-4-5-11-15(12)18(28)24(17(11)27)13-7-8-14(25)23-16(13)26/h4-6,13,21H,7-10H2,1-3H3,(H,22,29)(H,23,25,26)
4.3 InChlKey
CTBFCHXDKXTELK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCNC1=CC=CC2=C1C(=O)N(C2=O)C3CCC(=O)NC3=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
