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
4.4583 2.3182 1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 2.8060 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2471 3.4590 -0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 -1.5764 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 -0.9367 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -1.7683 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -0.7864 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 -2.3783 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -0.2148 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 -2.5718 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8479 -0.0748 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 -3.2004 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0792 0.4609 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -2.4173 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2620 0.6326 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7252 -1.0200 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 1.5277 0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7145 2.1332 -0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2065 0.1287 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4779 1.1965 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 2.2823 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 -2.5471 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 -0.9427 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -1.5472 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 0.0501 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 -2.4187 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -0.8011 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 -1.7672 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -0.1391 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 -1.7266 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0929 -3.3479 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 0.7647 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 -0.8715 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 -3.2152 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -1.6077 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0826 -1.0496 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5848 0.6011 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 -4.2208 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 -3.2890 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8386 1.4259 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3546 -0.2259 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 -2.4129 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -2.9239 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5227 -0.3336 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9858 1.3060 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 -0.9481 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6564 1.5456 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 1.5099 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 0.0482 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2593 2.1792 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7999 0.5316 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3120 1.3098 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 2.9555 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 1.3106 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 3.3660 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 3.8542 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 3.2292 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 2.8683 -0.9816 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
4. 国际命名与标识
4.1 IUPAC Name
(E,2R,3S)-2-aminooctadec-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+/m1/s1
4.3 InChlKey
WWUZIQQURGPMPG-MCXRAWCPSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(C(CO)N)O
4.5 lsomeric SMILES
CCCCCCCCCCCCC/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
