3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.5746 -0.1255 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -0.1309 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 -1.6839 -2.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 -5.6442 -0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0007 -0.1123 0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 -0.2720 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 -0.5506 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -3.6375 -1.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 2.7933 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 1.7840 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8846 -1.9872 0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0619 -2.6009 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 -4.1122 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 1.6049 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 0.2172 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 1.6009 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 0.2106 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -2.3812 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 2.7763 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 -4.5416 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 4.0022 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 2.7681 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 3.6940 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 3.9718 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 2.9478 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 3.9677 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 2.6314 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0620 -1.5410 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6467 -2.0969 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 -2.0490 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 -1.9051 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 0.4017 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 -2.3516 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0228 -2.2523 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -2.3176 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 -4.5558 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 -4.5136 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 -3.9288 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 4.5537 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 4.6506 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 2.7654 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 1.8967 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 3.0975 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 4.6340 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6844 4.9400 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 3.5592 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 2.0096 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 4.9119 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6166 3.5527 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 2.1398 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 2.2235 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 -3.1411 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 -1.5261 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 -2.1029 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8872 -1.4541 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 -2.0392 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 -3.0914 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7197 -2.9888 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 -1.5009 3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6364 -1.4661 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 32 1 0 0 0 0
6 32 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 42 1 0 0 0 0
10 27 1 0 0 0 0
10 32 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
19 24 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 26 2 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]carbamate
4.2 InChl
InChI=1S/C22H28N4O6/c1-22(2,3)32-21(31)24-12-5-4-11-23-14-8-6-7-13-17(14)20(30)26(19(13)29)15-9-10-16(27)25-18(15)28/h6-8,15,23H,4-5,9-12H2,1-3H3,(H,24,31)(H,25,27,28)
4.3 InChlKey
OYPNLZMEXLFKLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCCNC1=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
