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
0.6067 1.4078 0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 2.0695 1.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 -0.3328 -0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 1.6674 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2228 0.1589 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -1.7585 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 2.0804 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 0.0191 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 1.1379 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 -0.2187 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 -2.2594 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -2.5129 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 0.6695 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 2.0098 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 1.7760 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -0.8689 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 -1.3375 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 0.4770 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 -1.9755 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -2.2093 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 2.1992 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 -0.3206 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -0.0537 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -1.9422 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 1.8387 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 3.1599 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 0.1797 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 -3.3260 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 -2.1212 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -1.7250 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -2.3933 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 -3.5899 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -2.2131 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 2.9041 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 2.4715 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -0.7156 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -1.5604 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 3.0335 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 1.2635 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 -0.4766 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 0.5065 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 -2.6550 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -3.0713 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 38 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 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
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methylnaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol
4.2 InChl
InChI=1S/C17H23NO2/c1-12(2)18-10-14(19)11-20-17-9-8-13(3)15-6-4-5-7-16(15)17/h4-9,12,14,18-19H,10-11H2,1-3H3
4.3 InChlKey
INIIAIIRDKMVMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C2=CC=CC=C12)OCC(CNC(C)C)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
