3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 57 0 1 0 0 0 0 0999 V2000
-6.7266 -1.5025 1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4123 1.7283 0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1583 -0.9044 -0.1625 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1952 -0.4042 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 0.4191 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 0.4820 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -0.4061 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 -0.3452 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 0.4297 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 0.4893 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2562 -0.4458 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9127 -0.2822 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5349 0.3919 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 0.5933 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7657 -0.4862 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 -0.2136 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7152 -0.8525 0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9998 -0.0010 -0.1341 C 1 0 2 0 0 0 0 0 0 0 0 0
-5.4483 -0.0440 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0423 0.3391 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1961 1.0148 0.9991 C 1 0 0 0 0 0 0 0 0 0 0 0
3.1254 -0.9130 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 -1.1815 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 1.2266 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5686 0.8978 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 1.2455 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 1.0081 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -0.9194 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 -1.1867 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 -1.1210 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 -0.8642 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 0.9493 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9514 1.1986 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 0.9974 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 1.2799 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1319 -0.9858 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3422 -1.1986 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 -1.0971 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -0.7540 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6485 0.9487 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4571 1.1309 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 1.4139 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 1.0478 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6688 -1.0271 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8385 -1.2368 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -1.0101 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6955 -1.6320 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9807 0.5354 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 0.7477 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1856 0.8661 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0157 1.0807 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9094 -0.3084 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3862 1.7501 1.0108 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.2338 0.5244 1.9780 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.0096 -0.3618 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0821 -1.5334 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 -2.1000 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4866 2.3572 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 57 1 0 0 0 0
2 21 1 0 0 0 0
2 58 1 0 0 0 0
3 18 1 0 0 0 0
3 55 1 0 0 0 0
3 56 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
M ISO 4 18 13 21 13 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
(E,2S,3R)-2-amino-1,1-dideuterio(1,2-13C2)octadec-4-ene-1,3-diol
4.2 InChl
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1/i16+1D2,17+1
4.3 InChlKey
WWUZIQQURGPMPG-IMIVUYSRSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(C(CO)N)O
4.5 lsomeric SMILES
[2H][13C]([2H])([13C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)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
