3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-6.5038 0.1496 1.9070 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2636 1.6614 0.3707 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4824 -0.0967 -0.0190 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 3.2538 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3174 2.0085 -0.4708 N 0 0 1 0 0 0 0 0 0 0 0 0
2.7732 2.0120 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6840 0.9664 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 0.7090 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 0.6287 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -0.4826 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 -0.0933 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 3.2031 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -1.3139 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 0.3134 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -0.8013 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 0.2892 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 -1.6964 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 -0.8870 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 -0.1213 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -2.1161 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 -1.7765 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 -0.5202 2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -0.4163 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4344 -1.7205 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 -2.0716 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2865 -1.3914 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 0.3104 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 2.2596 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 1.2534 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 0.0247 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 0.3160 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 1.5244 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 -1.3903 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 -0.1900 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 4.1637 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 3.1896 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 3.1895 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 0.9211 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 1.1997 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 -2.6306 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7863 -1.1953 -3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 0.6405 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -3.0584 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 3.6513 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -2.3117 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 -0.2146 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 -2.3503 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 -2.8307 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2685 -1.6363 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 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 11 1 0 0 0 0
8 14 2 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 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]hydroxylamine
4.2 InChl
InChI=1S/C22H22F3NO/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26(27)14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,27H,6,8,14H2,1H3/t16-/m1/s1
4.3 InChlKey
NNDFTKSSGCGZLY-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)N(CCCC3=CC(=CC=C3)C(F)(F)F)O
4.5 lsomeric SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N(CCCC3=CC(=CC=C3)C(F)(F)F)O
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
