3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-4.4576 -2.8036 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 0.6463 0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 1.8512 -2.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0123 -0.1808 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 2.1802 0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 0.7769 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3412 -0.8066 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9677 -1.2128 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 1.5041 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 2.2826 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4804 -1.8104 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 -2.2063 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 3.0467 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 1.6244 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 0.7849 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 -0.5134 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 0.1224 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 -0.1602 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 -1.3472 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 -0.5817 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5599 -1.7870 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1949 -1.4099 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 0.2837 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6504 1.5283 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 -0.0460 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4865 -1.3219 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 -0.7922 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -1.7454 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 0.8205 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 2.2212 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 1.5976 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 2.9952 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4340 -1.3188 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4462 -2.3211 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 -3.0090 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 -1.7278 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 3.7534 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 3.6251 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 1.9730 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 0.0809 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 -1.6488 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -0.2848 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4223 -2.4321 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 -1.7666 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C17H22N2O3/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)
4.3 InChlKey
KUJQEQAVMNFFAO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2
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
