3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
-3.8176 2.4401 1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 0.1293 0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2138 0.1145 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3138 -1.0545 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 2.5841 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 2.8569 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 2.0968 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 1.5998 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 1.7615 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 1.8498 0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3971 1.1993 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 0.5632 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 0.8711 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 -0.1773 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -3.2349 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -2.5209 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3730 -3.3092 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 -1.5202 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 -2.4453 1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -1.9651 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 -0.1400 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 -1.6989 3.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 3.5079 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5921 1.8478 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 3.6125 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 3.2892 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 2.8564 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 1.1949 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4492 1.1804 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 0.8458 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 2.6673 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 1.0438 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5330 2.5488 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 1.9253 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8709 0.2943 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 0.4752 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 1.7962 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 -0.2944 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 0.4221 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 -4.2538 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 -2.7161 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -3.0501 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 -1.5021 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -3.7980 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 -3.9487 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -2.2010 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -1.9352 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 -3.4563 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 2.6887 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -1.2882 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 -2.1973 3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 -0.6717 2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -1.6574 3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3442 -0.5287 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 12 2 0 0 0 0
3 21 1 0 0 0 0
3 54 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 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 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 3 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-10-oxooctadec-12-enoic acid
4.2 InChl
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,17,20H,2-6,8-9,11-15H2,1H3,(H,21,22)
4.3 InChlKey
KUSHOISAFGTTRU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC=CCC(=O)C(CCCCCCCC(=O)O)O
4.5 lsomeric SMILES
-
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
