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
1.7682 0.1882 -1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4966 2.2561 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0177 0.5295 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 0.6315 -1.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7503 -0.8277 -1.5360 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8032 1.3166 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 -1.6136 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 1.1225 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 1.8697 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 -2.9683 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 1.6396 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 -3.2359 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 -2.1796 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9428 -2.1052 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 -0.9806 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 -0.9724 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 0.1707 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2899 2.3541 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4254 0.1971 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 1.3096 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6874 1.2982 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 1.0718 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6969 -1.4040 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 2.3896 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 1.0201 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -1.0335 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2030 -1.7891 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5680 0.0561 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6852 1.4746 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 2.9428 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6778 1.5308 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 -3.8113 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 0.5665 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9494 1.9976 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -4.2690 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -1.1860 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -2.4124 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 -3.0663 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 -1.9597 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -0.0163 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -1.1078 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 -1.9306 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -0.8683 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 0.0555 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 1.1284 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1190 3.4345 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3676 2.1773 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9501 1.9932 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2630 0.3216 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 -0.7717 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4915 1.1913 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8718 2.2837 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3794 2.2586 -0.0627 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-[(2R,3S)-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+/m0/s1
4.3 InChlKey
CCPPLLJZDQAOHD-BEBBCNLGSA-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
