3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.3443 -0.0763 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -2.2490 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 2.0117 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8533 0.0003 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 0.9985 -0.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8383 -0.4361 -0.9510 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9125 1.0999 0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5925 -1.1510 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 -0.1307 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 -0.6525 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 1.0417 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -0.2512 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 1.4494 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.1592 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -0.8483 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 0.4464 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 -1.8643 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 0.7378 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -1.5729 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5190 -0.2719 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 2.8779 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -0.7535 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 2.0343 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 -2.0840 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6138 -1.3971 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 0.1097 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 -0.5198 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 -1.7083 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 -0.0846 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 1.9098 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 1.1307 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 -1.0493 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 1.3437 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 2.5147 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2205 0.9075 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 1.2424 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 -2.8801 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 -2.3687 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3478 -0.8176 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 2.4823 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 3.0097 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 3.8521 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 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 30 1 0 0 0 0
11 31 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 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3
4.3 InChlKey
OZKTVDIYALBSMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC
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
