3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
-2.7422 -0.7470 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0739 -0.2640 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 1.3308 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 -0.5563 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 0.2344 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3620 0.3759 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 -0.1268 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -0.6708 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6698 -0.4124 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 0.1080 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1951 0.7041 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 -1.2395 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 0.7563 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 0.5073 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 -1.1586 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 -1.2521 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.8570 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 0.9232 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 1.0606 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 0.9906 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -1.2841 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 -1.3309 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 -1.1240 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -1.0178 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2470 0.9773 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 1.6466 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8696 0.1392 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0960 -0.8412 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 -1.8663 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 -1.9035 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 1.0240 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 0.2344 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 1.7052 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8541 1.0859 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 1.2007 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8172 0.3598 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 7-hydroxyheptanoate
4.2 InChl
InChI=1S/C11H22O3/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h12H,4-9H2,1-3H3
4.3 InChlKey
PKTFZBMGJHDRNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCCCCCO
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
