3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
3.2985 -0.2478 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 -2.9447 -0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 -1.9674 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 0.7684 -0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 -0.5824 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 4.2649 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 1.1425 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 1.7512 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 1.7976 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 1.2736 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -2.4305 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 -0.9967 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -3.3502 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 -3.7883 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -3.2933 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7424 -1.4512 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 -0.0493 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 2.1034 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8130 2.9235 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 5.0767 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 2.8461 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 1.4719 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 1.4519 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 2.8704 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 1.3318 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4787 1.6609 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5872 2.2997 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 0.6045 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 1.0582 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -2.4337 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4257 -2.7845 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -4.3768 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -3.3255 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -4.8186 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 -3.7529 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -3.9493 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 -3.2864 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 -2.0939 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 -1.4203 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8814 0.3640 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 -0.0770 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 2.1212 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 2.5379 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8817 2.5009 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 2.8925 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 4.7042 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 5.1051 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0375 6.0929 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 12 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
4.2 InChl
InChI=1S/C14H28O6/c1-14(2,3)20-13(15)5-6-17-9-10-19-12-11-18-8-7-16-4/h5-12H2,1-4H3
4.3 InChlKey
JUINYDFUOXIVCX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOC
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
