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
4.7617 -0.2280 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 -0.8356 1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 -2.2007 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -2.0859 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 -1.4036 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -2.8428 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -1.5415 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -2.4005 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -0.8059 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 2.3127 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 2.1889 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4501 1.3729 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 3.1208 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -0.9426 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 -0.0799 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 -0.9432 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 3.0248 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 4.0129 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -0.2569 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9818 0.5341 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 -1.8252 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 -3.2557 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 -2.4868 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 -1.0298 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 -1.7399 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 -0.3449 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3900 -3.9142 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 -2.7331 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 -1.1641 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 -2.6056 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 -2.9764 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 -2.6594 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -1.1906 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 0.2572 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 2.1119 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5928 3.3455 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 1.1592 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1360 2.4037 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 1.6206 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 1.5581 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5988 4.1551 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 2.9172 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -0.5901 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -0.4335 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 -0.5312 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -1.9999 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 3.1968 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 2.0090 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 5.0433 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 3.8471 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 3.8995 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 0.0965 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8924 0.5067 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6652 1.5747 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 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 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 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 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 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-hexadec-9-enyl] acetate
4.2 InChl
InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h8-9H,3-7,10-17H2,1-2H3/b9-8+
4.3 InChlKey
VAKBQCYSUVICLV-CMDGGOBGSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCOC(=O)C
4.5 lsomeric SMILES
CCCCCC/C=C/CCCCCCCCOC(=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
