3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
-0.4387 1.0671 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 2.3605 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 2.6232 -0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1565 2.0523 0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5595 3.4510 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 2.1075 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 1.8564 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 0.8337 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -2.4080 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 -2.0191 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -3.1938 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 -3.6341 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -1.2147 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 -2.5060 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 -0.8430 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 -1.4725 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2260 -0.4398 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7153 -0.0723 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 0.3282 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 1.1235 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 2.9209 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 1.3281 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 4.2849 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 3.6296 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 2.7962 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 -1.4906 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -3.0046 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -2.9296 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 -1.4333 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 -4.0920 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -2.6006 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 -4.3257 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 -4.2085 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -0.3039 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -1.8039 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3268 -2.0109 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 -2.9589 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 -1.7528 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 -0.2338 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 0.9375 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 -1.9715 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4622 -0.9834 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 -0.7823 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 -0.6890 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2221 0.8269 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 0.9318 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 -0.5680 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 2.0442 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 0.5373 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 1.3984 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 25 1 0 0 0 0
8 17 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(16)18(19)20/h12,14,16-17H,2-11,15H2,1H3,(H,19,20)/t13?,16-,17-/m0/s1
4.3 InChlKey
UJLCTWQAXHCCFC-LMARGRMVSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC=C=C[C@H]1C[C@@H]1C(=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
