3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
5.9254 -1.7859 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5854 0.5557 -0.6521 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.4817 -0.0701 0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4432 -1.4846 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1507 0.6499 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8494 -1.7400 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6277 -0.4719 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 -0.0983 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 0.6410 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0787 1.7786 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -0.1598 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 0.5615 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.2231 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 0.4674 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 -0.3316 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 0.3629 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 0.5275 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8204 -0.5555 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 1.7804 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 -0.3857 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 1.9503 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1273 0.8672 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 -2.8359 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7274 -0.1392 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 -2.2221 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -1.5770 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 1.6466 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 0.8089 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8107 -1.9170 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3073 -2.6177 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3709 -0.2575 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1469 -0.5823 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 -1.0874 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 -0.2651 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 0.8178 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 1.6223 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9302 2.1748 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3993 1.6207 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3108 2.5586 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 -0.3182 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 -1.1496 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 0.6979 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 1.5604 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -0.3752 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -1.2189 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 1.4579 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 0.6280 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 -1.3308 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -0.4744 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 -0.2093 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 1.3413 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 2.6332 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6297 -1.1793 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5426 2.9256 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4434 1.0006 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -3.7409 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4908 -2.6380 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 -3.0468 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[9-(2-methoxyphenyl)nonyl]-1-methylpyrrolidine
4.2 InChl
InChI=1S/C21H35NO/c1-22-18-12-16-20(22)15-9-7-5-3-4-6-8-13-19-14-10-11-17-21(19)23-2/h10-11,14,17,20H,3-9,12-13,15-16,18H2,1-2H3/t20-/m1/s1
4.3 InChlKey
IKWPUABQMQLTHR-HXUWFJFHSA-N
4.4 Canonical SMILES
CN1CCC[C@H]1CCCCCCCCCC2=CC=CC=C2OC
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
