3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-2.1220 1.4932 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 2.2190 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 0.8795 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 -2.0189 0.7189 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2383 -1.4468 -0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6343 -2.2152 0.5277 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2087 0.0434 -0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5139 -2.2823 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 0.1630 -0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7560 -2.7945 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -0.8204 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 0.8636 0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5171 -3.2546 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 0.7879 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 1.7136 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 -0.2165 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 1.7232 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 3.1498 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 -0.2870 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 1.6525 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7931 0.6474 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -1.5426 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0762 -2.8741 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 0.4675 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -3.1358 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 -1.7088 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -0.0716 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 -2.4942 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 -3.8904 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -0.9763 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 -0.4125 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 0.5231 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -4.0542 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 -3.6277 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -3.0768 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6854 2.2952 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -0.9254 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 2.5069 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 3.7953 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 3.3871 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 3.3182 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -1.0638 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5327 2.3783 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 0.5934 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 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
[(2R,3R)-2-[hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
4.2 InChl
InChI=1S/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/t13?,14?,15-,16+,17?/m1/s1
4.3 InChlKey
RNAIYSUVIULACI-ZPSGRKDYSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C
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
