3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-7.0899 -1.4200 -0.4147 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2831 -2.0828 -1.4266 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 -2.5725 0.6632 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 1.6346 -1.3034 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 -0.0909 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 0.8352 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 0.1209 2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 -1.3611 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7691 -0.8032 2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 -1.8930 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 0.3506 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 1.7064 -1.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6439 -2.1776 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -0.4666 -2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 1.3398 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 2.5881 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 -1.7309 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 1.2783 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 0.9469 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 0.9194 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6938 -0.2699 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 2.0834 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -0.2953 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1970 2.0581 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 0.8687 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7432 -1.5667 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 1.3084 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 1.6173 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 -0.4643 3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 0.8608 3.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6231 -0.2191 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0761 -1.2638 3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3310 -2.4234 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 -2.6206 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 2.2958 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -3.1695 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 -0.1418 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 2.5268 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 0.3762 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 2.1112 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3306 2.1992 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 2.6584 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 3.6063 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 -2.3705 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 2.2397 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 0.5209 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 1.6827 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 -0.0230 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 -1.1783 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3410 3.0165 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7820 2.9646 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8989 0.8705 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 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 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
4.2 InChl
InChI=1S/C22H26F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h4-5,7,10-11,13,15-16,26H,2-3,6,8-9,12,14H2,1H3/t16-/m1/s1
4.3 InChlKey
DYEQMULKZQBEKD-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=C1CCCC2)NCCCC3=CC(=CC=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@H](C1=CC=CC2=C1CCCC2)NCCCC3=CC(=CC=C3)C(F)(F)F
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
