3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 63 0 0 0 0 0 0 0999 V2000
-4.1927 -0.5309 -1.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 -2.1251 -1.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 -3.3536 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -2.1509 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -2.2155 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7495 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -1.3579 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7073 -0.7461 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 -1.4236 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 -1.2375 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -0.5591 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 -0.3543 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 -0.9698 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 3.4478 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5441 0.6720 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 2.6551 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 2.5921 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 3.4990 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0798 -0.7842 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -0.1496 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 0.1111 -3.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 1.4923 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 1.9973 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0041 1.0815 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 0.6982 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -2.2565 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 2.7174 3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -2.5213 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2868 -2.8475 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 -3.2617 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 -1.9243 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 -0.4020 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6703 -0.0327 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1743 -1.6678 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 -0.3148 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 0.2699 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 -1.3854 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 -2.4572 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 -1.0893 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 -2.2844 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8436 -1.2227 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3376 0.6932 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 4.2873 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 3.8814 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 2.2173 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 1.8246 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 1.0092 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 1.7994 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 3.2156 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 4.3254 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 3.9504 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 -1.8290 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 -0.4703 -4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 0.9074 -3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 2.4521 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 2.7238 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7109 1.7316 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -0.0265 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 1.8991 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 2.2901 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 3.3717 3.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7967 0.1658 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 -2.9935 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 62 1 0 0 0 0
2 26 1 0 0 0 0
2 63 1 0 0 0 0
3 26 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 19 2 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 2 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 27 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
23 25 2 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(8E,11E)-heptadeca-8,11-dienyl]-6-hydroxybenzoic acid
4.2 InChl
InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h6-7,9-10,17,19-20,25H,2-5,8,11-16,18H2,1H3,(H,26,27)/b7-6+,10-9+
4.3 InChlKey
OFFQPVDOVYHTBX-AVQMFFATSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)C(=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
