3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.1098 0.3878 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 2.5446 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -0.0594 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 -0.6553 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3866 -1.1326 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7648 -0.5208 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 0.1479 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 1.2023 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 -1.1702 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 -0.3797 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3969 -0.2579 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 -0.2174 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 0.9384 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 -1.4340 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 0.3082 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6822 0.3488 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 -0.6624 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3142 0.6116 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 0.5996 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 0.5818 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 -1.2807 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 -1.2925 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -1.7698 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -1.7987 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 1.3473 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -2.0237 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 -0.4880 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -0.4158 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4718 1.7593 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 -2.4651 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1636 0.5134 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1825 0.5856 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0574 -0.6946 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 0.1073 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8964 -1.6207 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3067 1.0527 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 3.2916 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 2.7778 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine
4.2 InChl
InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
4.3 InChlKey
YMFNPBSZFWXMAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)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
