3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-0.5391 0.7594 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3308 -1.3608 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3327 0.2734 0.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 2.0204 0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -1.0325 0.7223 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3072 0.9015 -0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2874 -1.5109 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -0.2262 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 -0.7571 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 1.3759 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 0.2250 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6841 0.1477 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 -0.1492 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 0.4697 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 -0.1840 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 1.8118 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 0.8192 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 -1.5256 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3662 0.5468 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 -1.8132 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7667 -0.7912 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -1.7485 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 1.7623 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -2.1298 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 -2.1059 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 -0.1365 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -0.2327 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -0.3689 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 -1.7257 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 1.8730 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 2.1416 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 -0.3038 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1210 1.1408 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6511 -0.3335 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 -0.4280 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 2.6507 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 2.9251 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7657 -2.3389 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 1.3416 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -2.8461 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8211 -1.0372 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
4.2 InChl
InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?
4.3 InChlKey
ZNRGQMMCGHDTEI-FUNVUKJBSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
4.5 lsomeric SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
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
