3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
-1.2572 -0.7814 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5901 -2.6581 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8899 -0.4217 -0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 -1.4649 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8850 -0.2517 1.1126 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5935 -1.3446 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 1.0930 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9253 -1.3948 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1248 -1.2257 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 2.3120 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4434 -1.3111 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9505 3.0803 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 2.8260 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 2.6426 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 1.4212 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9521 1.3046 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 0.0667 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6391 -1.1766 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0467 -0.0660 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6843 -1.2764 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1628 -1.3732 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 -2.4371 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3991 -0.3869 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -0.4482 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -2.1878 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 1.0872 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8416 1.2512 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -2.3529 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 -0.6140 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0588 -0.2583 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 -2.0034 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 2.5856 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5062 -2.2699 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4846 -0.5202 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 3.9391 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 3.6930 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 1.9601 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 3.5458 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 2.5487 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 0.5161 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3066 1.4839 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 2.2038 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 1.2499 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 0.1309 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -0.8319 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6239 -0.2144 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5713 -1.2392 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6453 -1.9743 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 -0.1387 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 0.8470 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 -1.2313 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 -2.1861 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5526 -2.7333 -0.0300 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 53 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 22 1 0 0 0 0
5 7 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 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1
4.3 InChlKey
CCPPLLJZDQAOHD-GJGKEFFFSA-N
4.4 Canonical SMILES
CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC[C@@H]1[C@@H](O1)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
