3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.1212 -0.3810 1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9784 1.1782 -0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5056 0.5571 0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1547 -1.1077 -0.7854 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 -0.6314 -1.2227 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7111 0.7012 -0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7243 -1.7179 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6858 0.3333 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -0.4540 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 1.5481 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1989 -1.0019 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 1.1386 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 0.0710 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 0.6548 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 -0.2710 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -1.4197 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 0.9882 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -1.3076 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 1.1004 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 -0.0475 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 0.0687 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2844 -0.8326 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2442 1.2119 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5922 -2.1364 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 -2.5471 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7533 1.0954 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6903 0.2061 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 -1.4014 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 -0.0960 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 2.1765 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7697 2.2027 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 -0.8605 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9907 -1.5532 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 1.9207 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 1.6142 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -0.7360 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4670 -0.4044 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 1.0933 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 1.4362 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -2.4023 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 1.9058 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -2.2400 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 2.0930 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7992 -2.0478 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1226 -1.0536 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 21 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 21 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 6 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 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 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
11 33 1 0 0 0 0
12 13 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
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 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 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzamide
4.2 InChl
InChI=1S/C17H24N2O2/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19/h5-8,14-15H,1-4,9-12H2,(H2,18,20)
4.3 InChlKey
MRNMYWNBLVJWKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CN(CC2C1)CCCOC3=CC=C(C=C3)C(=O)N
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
