3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
4.0843 -0.9333 -2.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -0.3070 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 -1.5059 1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2575 2.9765 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 -1.3509 -1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 2.7805 1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 1.4185 -1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1212 2.4620 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1798 -0.5605 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 1.0171 -1.4779 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 -2.5178 -0.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8827 0.6004 -0.6391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3101 1.4981 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 2.6894 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -2.1156 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 0.1236 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 -0.8828 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 -1.4737 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -2.4728 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 2.2525 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 -2.8682 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6824 -3.6012 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -4.0159 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -4.3788 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 -3.2892 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 2.1682 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 -2.6610 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 2.9804 2.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 0.7341 1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 2.1801 3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -0.7213 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 3.5230 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 0.6580 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5522 2.7320 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 2.8613 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.1579 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 0.9690 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 1.8431 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 3.3137 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4333 3.3038 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 0.7256 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 -3.8806 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 -4.6654 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 -1.6659 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 -5.2765 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 -3.3161 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -4.3155 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5084 -2.6083 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 -3.2728 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 2.7077 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7536 4.0541 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 2.8307 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4693 0.2346 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 0.6599 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 0.1501 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9396 1.7250 4.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 3.2051 3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 1.6384 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -0.6311 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 -1.3202 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 4.5421 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 3.5958 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9297 0.5689 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2307 1.1578 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 2.6742 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 3.2449 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 27 1 0 0 0 0
5 31 1 0 0 0 0
6 26 1 0 0 0 0
6 35 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 41 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
18 19 1 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 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 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 48 1 0 0 0 0
27 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
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoate
4.2 InChl
InChI=1S/C24H31N3O8/c1-24(2,3)35-19(29)9-11-33-13-14-34-12-10-25-16-6-4-5-15-20(16)23(32)27(22(15)31)17-7-8-18(28)26-21(17)30/h4-6,17,25H,7-14H2,1-3H3,(H,26,28,30)
4.3 InChlKey
QVCGYZSGWDGIRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCOCCOCCNC1=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
