3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
2.3155 -2.6853 1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 -1.7121 -0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 -0.9632 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -3.0049 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 -1.5025 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3472 -0.7474 -0.7975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7944 -3.1548 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2593 -3.5356 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 -2.4722 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5313 -2.6791 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 0.3695 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1436 1.3259 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 1.1121 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 -1.6567 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 1.5388 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4661 1.2248 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 1.9501 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 1.6492 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 -1.1162 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 2.4148 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6752 1.9052 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 2.8262 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1585 2.3296 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -0.0701 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 -1.6603 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 3.0585 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0213 2.4576 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.4408 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 1.5642 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -1.1494 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 -0.0988 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6624 1.1535 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 2.8088 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6223 2.0886 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -4.0099 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3213 -3.6292 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -1.4174 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 -0.2998 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -4.2176 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 -2.7233 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -3.5060 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4943 -4.5825 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 -1.8391 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -3.2326 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 -3.3271 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 -2.1473 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -0.1160 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -1.0666 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 -1.5456 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 -2.7308 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 1.1025 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 0.8454 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 1.7693 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 1.5461 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 2.6034 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 2.0117 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 3.3248 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 2.7571 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 0.3210 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 3.7432 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9622 2.9882 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -1.5643 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 0.2799 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 1.9691 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2032 0.8916 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 0.2835 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7292 2.5918 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7521 3.6466 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 3.1452 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 2.9102 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 1.3017 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 2.4744 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -4.2991 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -4.6877 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 -4.1003 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 37 1 0 0 0 0
6 11 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 47 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
16 52 1 0 0 0 0
17 22 2 0 0 0 0
17 53 1 0 0 0 0
18 23 2 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 26 2 0 0 0 0
20 55 1 0 0 0 0
21 27 2 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
24 28 2 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 31 2 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
4.2 InChl
InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1
4.3 InChlKey
OMPCVMLFFSQFIX-CONSDPRKSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3
4.5 lsomeric SMILES
CC(C)(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
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
