3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-10.1115 -1.2283 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3567 0.7790 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 0.2282 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 1.1805 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5622 0.7584 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 0.6579 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -0.1858 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 1.5805 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 0.3433 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 0.9811 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2580 -0.5962 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0637 1.8989 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 0.0099 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4513 1.3921 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7811 -0.9127 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7963 0.0535 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1379 -0.3277 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1009 -1.0275 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4482 -2.3622 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2093 -3.2230 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 -0.7410 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 0.0483 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 1.3565 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7982 2.1516 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 1.7336 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 0.9254 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 0.4614 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -0.3102 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 -0.3610 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 -1.1582 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 2.5337 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 1.8056 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 1.2915 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1038 0.5812 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9968 0.0239 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 0.7610 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2304 -0.8601 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 -1.5292 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0557 2.0775 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 2.8765 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6769 0.2312 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 0.9691 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 1.3587 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2046 2.1180 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7403 -1.1179 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6874 -1.8596 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 -0.0174 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0834 -0.9627 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1602 -2.8708 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9532 -2.2327 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4999 -2.7523 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6960 -3.3956 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4872 -4.1970 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0053 -0.8792 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 54 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 2 3 0 0 0
16 47 1 0 0 0 0
18 19 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 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octadec-15-enoic acid
4.2 InChl
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)
4.3 InChlKey
KSIKGJKZYDOVFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCCCCCCCCCCCCCC(=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
