3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
6.1563 -0.4727 -1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 0.1829 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -2.2524 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4313 -1.5762 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -2.0453 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3212 -2.7221 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -1.6850 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 -2.2499 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 -0.9533 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 2.3977 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 2.2613 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 1.5252 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 3.0880 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -0.7713 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 -1.0265 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 0.0536 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 2.8897 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 3.7285 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -0.3721 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 -3.3261 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 -1.8511 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 -1.9985 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 -0.5139 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 -2.4564 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1689 -0.9732 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 -2.5534 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 -3.8070 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 -2.7463 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 -1.2940 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 -2.5600 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -2.7637 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 0.0993 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2511 -1.3754 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 1.2096 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 2.5585 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 2.1638 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0095 3.4467 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 1.8109 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 1.7400 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8929 4.1499 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 2.8189 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8169 -0.3703 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1502 -2.0749 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 -0.5213 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 -0.3472 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 3.1407 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 1.8333 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 3.4765 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 3.5487 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 4.7958 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0032 -0.0504 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 51 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 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 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-heptadec-10-enoic acid
4.2 InChl
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7+
4.3 InChlKey
GDTXICBNEOEPAZ-BQYQJAHWSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC/C=C/CCCCCCCCC(=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
