3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 0 0 0 0 0 0999 V2000
-1.8492 0.3012 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 0.5378 1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9153 -1.9201 -0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -0.5360 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 1.7204 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 1.6584 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 0.3562 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 0.2631 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 -0.9475 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -1.7637 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 0.7711 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 0.4336 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 -0.8745 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 2.0906 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 2.4425 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 1.2875 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 2.6625 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -0.3720 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -0.0306 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 1.2704 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -0.2335 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 0.3777 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -1.4785 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 -0.0658 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6193 -1.5948 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 -1.5778 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 -2.5438 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 -2.1833 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 1.1700 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 0.7489 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 -0.8380 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 13 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-oxohexanoate
4.2 InChl
InChI=1S/C10H18O3/c1-10(2,3)13-9(12)7-5-4-6-8-11/h8H,4-7H2,1-3H3
4.3 InChlKey
NLHDDMANTVRMMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCCCC=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
