3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
5.1973 -0.1796 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 -0.4048 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 0.7572 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 0.4056 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 -0.3485 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 0.8862 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 -1.5246 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 0.1478 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 0.3346 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 -0.2346 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 0.9426 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -1.4683 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 -0.1812 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 0.0058 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3656 -0.2526 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 1.1143 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 1.3125 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 1.4458 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -1.3236 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1584 1.8272 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -2.4950 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 0.1979 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 0.5311 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5322 1.9332 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -2.3885 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 -0.3827 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1696 -0.0501 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4201 -0.5090 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5354 1.7176 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 1.6247 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8809 0.9698 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 14 2 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-4-methoxyaniline
4.2 InChl
InChI=1S/C14H15NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
4.3 InChlKey
LIJJGMDKVVOEFT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)NCC2=CC=CC=C2
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
