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
-6.7267 1.5024 -1.2857 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
-9.1584 0.9043 0.1625 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 0.4041 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -0.4191 0.2946 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
5.7460 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 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 -0.4892 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 -0.3037 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
10.7656 0.4863 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 0.2136 0.8511 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
-7.9999 0.0010 0.1341 C 0 0 2 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
-5.4483 0.0440 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1961 -1.0148 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 0.9129 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 1.1815 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 -1.2267 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5686 -0.8977 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -1.2454 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -1.0082 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 0.9193 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8302 1.1868 0.7935 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
0.5964 0.8642 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -0.9492 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9514 -1.1987 -0.7680 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
-0.5056 -0.9974 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1319 0.9857 -1.1950 H 1 0 0 0 0 0 0 0 0 0 0 0
8.3422 1.1987 0.5446 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0216 0.7540 -0.3816 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
9.4571 -1.1309 -1.1104 H 1 0 0 0 0 0 0 0 0 0 0 0
9.6485 -0.9487 0.6346 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -1.0478 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 -1.4139 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6687 1.0272 -1.4768 H 1 0 0 0 0 0 0 0 0 0 0 0
10.8384 1.2368 0.2674 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4631 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
-7.9808 -0.5354 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9094 0.3085 -0.7138 H 1 0 0 0 0 0 0 0 0 0 0 0
12.1856 -0.8661 0.3980 H 1 0 0 0 0 0 0 0 0 0 0 0
12.0158 -1.0807 -1.3555 H 1 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
-8.2338 -0.5244 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3863 -1.7501 -1.0108 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
-10.0096 0.3618 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 2.1000 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4866 -2.3571 -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 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 20 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
19 50 1 0 0 0 0
19 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 8 36 2 37 2 40 2 41 2 44 2 45 2 49 2 50 2
M ISO 1 51 2
4. 国际命名与标识
4.1 IUPAC Name
(E,2S,3R)-2-amino-15,15,16,16,17,17,18,18,18-nonadeuteriooctadec-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/i1D3,2D2,3D2,4D2
4.3 InChlKey
WWUZIQQURGPMPG-ZVPCYXOTSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(C(CO)N)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCC/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
