3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-1.8756 -0.9536 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 1.0876 -1.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 -0.4088 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 0.7763 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 0.4938 0.3258 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9458 1.0286 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 -1.7599 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 -0.1186 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -0.5678 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 0.5764 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 -0.1692 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -3.1236 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -1.9023 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8639 -1.0768 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 0.3221 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9263 2.4023 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -0.3427 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -1.2622 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 -1.0454 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 -1.5003 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 3.3188 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 4.2254 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -3.5940 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 -3.0189 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3685 -3.8020 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 -1.0216 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 -2.7224 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 -2.1250 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 -0.7069 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 -1.7848 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 -0.2329 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 2.5868 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 2.5639 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 0.0064 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3203 -1.6120 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 -1.2454 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2530 -2.0440 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 3.2534 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0504 4.8693 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 4.3391 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 2 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-prop-2-enylcarbamate
4.2 InChl
InChI=1S/C16H18N2O4/c1-5-10-17(15(21)22-16(2,3)4)18-13(19)11-8-6-7-9-12(11)14(18)20/h5-9H,1,10H2,2-4H3
4.3 InChlKey
GUOIXZLQUVKGAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(CC=C)N1C(=O)C2=CC=CC=C2C1=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
