3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
4.0451 0.3715 0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 2.7882 -0.4505 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.8744 -0.9921 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 1.4707 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5784 1.4574 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 2.7055 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2263 0.2402 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 2.7333 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 0.2141 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4384 -0.9910 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 2.3569 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 0.8587 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 4.1403 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 -0.1673 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 -1.3732 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 -0.9877 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5726 -1.8017 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1619 -1.4903 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -2.7460 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7994 -1.8799 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 -3.6678 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5563 -3.2399 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 1.4565 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 0.5625 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 2.3751 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 1.4482 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 3.6153 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 2.7165 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 0.2592 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 -0.6786 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 3.5744 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 1.8272 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1816 1.1371 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 0.2241 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -1.9268 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 -0.9264 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 2.8383 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 2.6362 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 4.4586 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 4.1716 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 4.8785 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 -0.0641 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4166 -1.3941 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6538 -1.7848 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2377 -2.8454 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7162 -0.8527 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8037 -2.5156 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2420 -1.4787 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -3.0934 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 -1.5404 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 -4.7321 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1714 -3.9779 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(1-benzofuran-2-ylmethyl)-N,N,N'-trimethylheptane-1,7-diamine
4.2 InChl
InChI=1S/C19H30N2O/c1-20(2)13-9-5-4-6-10-14-21(3)16-18-15-17-11-7-8-12-19(17)22-18/h7-8,11-12,15H,4-6,9-10,13-14,16H2,1-3H3
4.3 InChlKey
BOJCQNRZLXDHLC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCCCCCN(C)CC1=CC2=CC=CC=C2O1
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
