3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.5394 0.9114 1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 -2.4494 0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 -1.1818 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 1.2733 0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6867 0.7689 -0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9506 -0.7419 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.8296 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 0.6120 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 1.1004 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 3.4074 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -0.6239 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 1.2825 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 -0.4018 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -2.6084 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3991 -1.2256 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 0.6809 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 -0.5732 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 -3.0602 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 1.3349 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.3218 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -0.9795 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 3.2230 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 3.2467 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 0.5409 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 2.1665 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 0.8505 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 4.5013 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 3.1260 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 3.0899 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 1.3153 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 -1.0947 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 2.2425 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2113 -0.3614 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 -0.8414 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 0.6157 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 -3.1978 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 -2.9534 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 -2.8389 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1854 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -1.0376 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 -3.2670 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 -2.4739 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 -4.0268 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
4.2 InChl
InChI=1S/C15H25NO2/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-10,12,17H,6,11H2,1-5H3/t12-,15+/m0/s1
4.3 InChlKey
PZNRRUTVGXCKFC-SWLSCSKDSA-N
4.4 Canonical SMILES
CCC(C1=CC(=CC=C1)OC)(C(C)CN(C)C)O
4.5 lsomeric SMILES
CC[C@](C1=CC(=CC=C1)OC)([C@@H](C)CN(C)C)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
