3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 1 0 0 0 0 0999 V2000
3.7136 0.1543 -1.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5683 1.1234 2.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 2.2576 -1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6992 -1.7057 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 -0.9060 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -2.9951 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 0.4114 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 -2.8174 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 0.1431 -0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6211 1.2094 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2158 1.5962 0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2277 -1.9088 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -0.7621 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 1.6945 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 2.5053 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9724 -1.0612 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 -1.9751 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 -1.5248 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 -0.6819 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -3.6634 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 -3.5107 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 0.2005 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 1.0116 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 -2.4598 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -3.7998 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1091 -0.2733 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 2.1433 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 1.4410 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3886 0.6086 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -2.2171 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 -0.4713 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 2.7383 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2047 1.1690 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 2.3069 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 3.1438 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 3.0600 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 1.8295 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 3.2292 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 0.6332 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 1.6117 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 14 1 0 0 0 0
2 40 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 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 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2S,3R)-2-aminododec-4-ene-1,3-diol
4.2 InChl
InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/b9-8+/t11-,12+/m0/s1
4.3 InChlKey
NCNKWPUJUUMFNR-VDTGWRSZSA-N
4.4 Canonical SMILES
CCCCCCCC=CC(C(CO)N)O
4.5 lsomeric SMILES
CCCCCCC/C=C/[C@H]([C@H](CO)N)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
