3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-3.4681 0.9925 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 1.3946 1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 0.4072 -0.1944 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2122 0.0785 -0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6077 -1.3362 0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1346 1.2209 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 -1.8192 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 -1.3710 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -0.6526 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 1.6890 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 -3.2132 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 -0.3781 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 0.3334 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 -0.8401 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 0.9066 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4566 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 0.5879 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 -0.5854 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1547 0.1285 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 0.0139 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 -2.0980 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 2.1829 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -1.8639 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 -1.1744 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4777 -2.4092 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -0.9359 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 -0.8717 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -0.8111 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 -1.6188 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 1.9858 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 1.7025 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 2.5305 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 -3.2307 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 -3.9397 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 -3.5427 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 0.6833 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 -1.3941 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 -0.0025 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 0.9352 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 1.7785 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 2.5148 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5625 3.4069 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9201 2.2678 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 1.1406 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7407 -0.9423 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1906 0.3261 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-N-benzyl-1,1-dimethoxy-N,3-dimethylpentan-2-amine
4.2 InChl
InChI=1S/C16H27NO2/c1-6-13(2)15(16(18-4)19-5)17(3)12-14-10-8-7-9-11-14/h7-11,13,15-16H,6,12H2,1-5H3/t13-,15-/m0/s1
4.3 InChlKey
GYOWFCNRTAPUGL-ZFWWWQNUSA-N
4.4 Canonical SMILES
CCC(C)C(C(OC)OC)N(C)CC1=CC=CC=C1
4.5 lsomeric SMILES
CC[C@H](C)[C@@H](C(OC)OC)N(C)CC1=CC=CC=C1
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
