3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
-5.6784 -1.1274 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4298 -0.2559 -0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 2.0168 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 -0.6271 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 -1.3955 -1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 1.7101 -0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -2.3198 0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 -0.1355 0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1794 -0.2492 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 -0.7415 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -0.8644 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 -0.4356 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 3.4178 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5419 -1.5779 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 -0.8923 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -0.7622 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5692 -0.7848 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3208 1.1916 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 -0.3109 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 -0.5597 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9202 -0.4746 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 -0.9265 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 3.9730 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 4.0820 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 3.6031 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -2.6167 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8182 -0.8168 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6703 -2.2358 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 1.2415 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -1.1257 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 0.0451 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 -1.7049 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6398 -1.1297 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4962 -1.8125 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2257 -0.8076 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0411 -0.1876 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3436 1.6533 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 1.8213 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 1.2264 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -0.0806 -2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -1.4504 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3267 0.2305 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 -0.3662 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 5.0678 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 3.7398 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 3.5976 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 5.1621 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 3.6506 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 3.9088 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 4.6410 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 2.9567 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 3.4000 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1256 -3.1743 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 -2.1375 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -3.3735 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 -0.3046 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0231 -0.0378 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 -1.4802 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 -1.4875 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9130 -2.9932 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6345 -2.7507 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 22 2 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
4.2 InChl
InChI=1S/C22H31NO7/c1-20(2,3)29-18(25)23(19(26)30-21(4,5)6)12-16(24)14-9-10-17-15(11-14)13-27-22(7,8)28-17/h9-11H,12-13H2,1-8H3
4.3 InChlKey
HMLHNVLIQQGYRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(OCC2=C(O1)C=CC(=C2)C(=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C
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
