3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-5.2198 2.6916 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 2.6345 -1.7553 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -0.7159 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -0.6865 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 -1.4901 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 -1.4395 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 -0.7492 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 0.1768 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 0.2265 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 0.0008 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 -1.6928 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 0.1374 2.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -1.5690 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -2.8485 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 -2.8342 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 -3.5387 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 -0.3613 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 1.5501 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 -0.3810 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 1.5621 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 0.4738 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 2.3853 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 0.4330 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 2.3761 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 1.8471 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 1.8115 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 0.3351 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 0.4958 -3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 0.7579 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 -0.7218 -3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -2.3270 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 -2.3386 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 -1.1197 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9332 0.6548 3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5277 0.8744 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 -0.5341 3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -0.9409 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 -2.1829 3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 -2.2439 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -3.4494 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -3.4193 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 -4.6249 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 -1.4272 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 2.0195 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 -1.4503 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 2.0580 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9920 0.0426 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 3.4540 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9697 -0.0188 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 3.4494 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2367 3.6872 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 2.3017 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 3.6339 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 2.2256 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 51 1 0 0 0 0
1 52 1 0 0 0 0
2 26 1 0 0 0 0
2 53 1 0 0 0 0
2 54 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
7 27 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 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
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[3-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]aniline
4.2 InChl
InChI=1S/C24H28N2/c1-23(2,17-8-12-21(25)13-9-17)19-6-5-7-20(16-19)24(3,4)18-10-14-22(26)15-11-18/h5-16H,25-26H2,1-4H3
4.3 InChlKey
KWOIWTRRPFHBSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)N)C2=CC(=CC=C2)C(C)(C)C3=CC=C(C=C3)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
