3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-3.2782 -2.5944 0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2416 -3.2233 0.3219 N 0 0 2 0 0 0 0 0 0 0 0 0
4.0487 0.7020 0.0446 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6893 -0.9354 0.8809 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -1.3183 -1.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0880 -1.5381 0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1885 -2.2214 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7856 -1.0048 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 -2.5738 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -2.6567 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -3.7743 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 -0.2459 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -1.7983 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 2.0801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 0.4079 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -1.4080 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 2.6139 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -0.3844 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 3.2886 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 2.4336 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0261 -0.7260 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 0.9174 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 3.7826 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 2.9275 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 3.6020 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9739 0.2342 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8069 1.8776 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8644 1.5360 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 -0.5310 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 -1.9907 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -2.7059 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 -0.0962 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -0.8034 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 -3.3457 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 -2.1324 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 -2.8907 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -2.5866 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9672 -4.3711 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -4.4743 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 -0.4703 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 0.1122 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 -1.2441 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -2.6796 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 0.0541 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5968 2.7516 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 2.1531 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6638 -0.5850 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 0.4679 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 1.1162 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 3.4336 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 1.9417 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -1.7335 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 1.2172 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 4.3072 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 2.7919 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 3.9866 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 -0.0313 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7256 2.8896 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6032 2.2831 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
20 24 2 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
4.2 InChl
InChI=1S/C24H31N3O/c1-26(16-19-8-4-2-5-9-19)17-22-18-27-13-12-21(22)14-23(27)15-25-24(28)20-10-6-3-7-11-20/h2-11,21-23H,12-18H2,1H3,(H,25,28)/t21-,22-,23+/m0/s1
4.3 InChlKey
OKCHNOVMJSOFRD-RJGXRXQPSA-N
4.4 Canonical SMILES
CN(C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C3=CC=CC=C3)CC4=CC=CC=C4
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
