3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
3.8415 0.0709 -2.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 0.5912 -1.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 -1.7250 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3176 3.1055 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 -0.1702 -1.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 2.4746 -0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 3.0442 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 1.6490 2.9756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 -0.2089 -0.8886 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0603 1.5672 -1.6228 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -1.6013 -1.8628 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -3.7842 3.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 1.0000 -0.9116 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2925 1.3521 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 2.6123 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 -1.6723 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 0.7977 -1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -0.2801 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 -1.4244 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 -2.3642 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 2.4513 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 -2.2903 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -3.7105 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 -3.6542 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -4.3574 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -2.2293 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -1.2201 -2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 0.8011 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5931 1.8784 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 3.4950 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 4.0743 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 3.5789 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2981 2.4370 2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 0.3125 3.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 -0.1253 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -0.6103 3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 -2.4087 3.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 -1.4858 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 -1.9708 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 1.8205 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 0.5479 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 1.5373 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5444 2.8435 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 3.4664 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 1.4655 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1579 -4.2509 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -4.2192 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 -0.6098 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 -5.4175 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -2.6179 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1791 -3.0569 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 -1.7161 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 -0.8042 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9563 1.2448 -3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3440 0.3307 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 1.4310 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 2.6380 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 3.0604 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 4.2824 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2130 4.8865 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 4.4676 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 4.2129 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 4.1789 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 2.8305 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 1.8496 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 0.5639 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7941 -0.2748 3.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -1.8131 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -2.6801 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 -4.1031 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5977 -4.4548 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 45 1 0 0 0 0
11 22 1 0 0 0 0
11 26 1 0 0 0 0
11 48 1 0 0 0 0
12 37 1 0 0 0 0
12 70 1 0 0 0 0
12 71 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 66 1 0 0 0 0
36 39 2 0 0 0 0
36 67 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
4.2 InChl
InChI=1S/C27H32N4O8/c28-18-4-6-19(7-5-18)39-17-16-38-15-14-37-13-12-36-11-10-29-21-3-1-2-20-24(21)27(35)31(26(20)34)22-8-9-23(32)30-25(22)33/h1-7,22,29H,8-17,28H2,(H,30,32,33)
4.3 InChlKey
QTFDOBJYFQFDIO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCOCCOC4=CC=C(C=C4)N
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
