3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-5.6760 -0.7416 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4254 -0.5920 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 -0.8315 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 -0.5245 0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7563 -0.9577 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 -1.5048 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 0.9077 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 -1.7386 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 1.4019 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 2.3351 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -2.6964 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 3.0522 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 2.3123 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 2.1654 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 1.3946 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 1.2753 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 0.5324 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0888 -2.3981 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2744 0.3716 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -3.3518 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3720 -0.4114 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3137 -0.2371 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 -1.9798 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 -2.4662 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -1.1636 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 1.1040 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9274 1.5416 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 -0.7985 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1033 -2.1438 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 0.9638 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 2.5935 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -3.6883 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 3.2284 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 4.0496 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 1.3196 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 2.8632 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 1.6356 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 3.1597 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 1.9082 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 0.3942 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 2.2748 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 0.7430 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -0.4575 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3232 1.0698 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 -1.4106 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 1.3579 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 -0.1568 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 -2.9336 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -4.3209 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 -3.5197 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1477 -1.1006 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 21 1 0 0 0 0
2 51 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 18 2 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-11-[(2R)-2-[(E)-pent-3-enyl]oxiran-2-yl]undec-9-enoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-11-14-18(16-21-18)15-12-9-7-5-4-6-8-10-13-17(19)20/h2-3,9,12H,4-8,10-11,13-16H2,1H3,(H,19,20)/b3-2+,12-9-/t18-/m1/s1
4.3 InChlKey
SFGNJNQZEUHREK-WSHDIKCFSA-N
4.4 Canonical SMILES
CC=CCCC1(CO1)CC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
C/C=C/CC[C@]1(CO1)C/C=C\CCCCCCCC(=O)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
