3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
1.1720 3.4536 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3465 -0.4287 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 -0.5488 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2295 -1.3399 -0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3303 0.4522 0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 0.1453 -0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 2.0601 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 1.7799 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 1.7382 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 0.3834 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 0.3426 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 -0.2984 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 1.2982 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6994 -0.8804 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 -0.9617 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -2.2580 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4683 0.1278 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1242 0.6774 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3456 -0.0657 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 -2.1489 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -3.5284 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 1.9152 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 2.5240 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 2.4781 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 1.8436 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 0.2715 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 -0.3897 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -0.4332 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 0.2000 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3449 3.9550 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -1.3016 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -1.6486 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 0.0157 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 -2.7587 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -2.8965 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5324 -2.2447 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 1.1549 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2680 0.0659 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 -0.0270 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2268 -1.6904 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6786 -2.2240 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 -4.1747 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -3.4678 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 -3.9926 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 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
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 18 3 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(3-ethoxy-3-oxoprop-1-ynyl)-4-hydroxypiperidine-1-carboxylate
4.2 InChl
InChI=1S/C15H23NO5/c1-5-20-12(17)6-7-15(19)8-10-16(11-9-15)13(18)21-14(2,3)4/h19H,5,8-11H2,1-4H3
4.3 InChlKey
ULBISZURQVAWAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C#CC1(CCN(CC1)C(=O)OC(C)(C)C)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
