3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.9818 -1.3564 2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 0.1759 -0.5274 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 0.0928 -0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2003 1.4085 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -0.2196 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 1.2902 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 -0.0769 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 0.6694 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 1.2324 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 -1.1089 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 1.3395 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -2.1901 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 -0.6536 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 0.7926 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 -0.5150 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 0.2057 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 2.4469 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 -3.5333 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -0.6588 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2463 2.2380 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 1.6894 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -1.2523 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 0.4375 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 2.2886 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 0.6715 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 1.0717 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 2.2151 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 -1.4106 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6880 -1.0753 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 1.5300 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 0.4327 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -1.9094 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 -2.3669 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 1.3493 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -0.9626 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4626 0.3116 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 2.2616 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 3.4183 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2302 2.5091 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 -3.8621 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 -3.4777 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -4.2957 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -1.6761 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 43 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 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
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
4.3 InChlKey
ASXGJMSKWNBENU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
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
