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
6.9884 0.0134 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3388 1.2914 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -0.2072 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -0.9333 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1124 -0.5626 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -0.5502 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 0.1382 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 -1.3008 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 -0.2422 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 -0.9648 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 0.4178 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3626 -1.6824 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9029 0.1342 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1365 -1.1930 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0850 1.0977 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4286 1.4969 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5653 2.5020 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1814 0.5277 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2963 0.0171 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 0.8766 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -0.4744 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 -2.0170 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -0.6856 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 -1.6487 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 -0.2764 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 -0.7791 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 0.5303 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 1.2250 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -0.1348 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 -1.0631 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 -2.3816 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5276 0.0426 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 -1.3312 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 0.1188 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 -1.2663 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 0.1130 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 1.5088 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -2.6624 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7562 -0.0565 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 0.6372 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9752 -1.7881 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8608 2.0054 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9743 0.6532 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7037 0.6068 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5382 1.9230 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4836 2.0960 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3145 3.4276 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7648 2.7499 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3488 -1.0722 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2450 0.4349 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1375 0.3300 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 18 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 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 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 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-pentadec-10-enyl] acetate
4.2 InChl
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h6-7H,3-5,8-16H2,1-2H3/b7-6-
4.3 InChlKey
YOMFMRKXKXJWJM-SREVYHEPSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCCOC(=O)C
4.5 lsomeric SMILES
CCCC/C=C\CCCCCCCCCOC(=O)C
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
