3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-7.1210 -0.2117 -0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9638 0.9607 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -1.0035 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 -1.8987 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -1.2647 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -1.6712 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -0.3944 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -2.5284 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -0.6675 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7232 -2.2820 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7730 2.5668 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 2.6956 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0073 0.1411 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 2.9480 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 2.2960 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8915 -1.8946 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 -1.6600 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 2.7966 2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5037 0.8831 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 -0.2663 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3292 0.4550 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 0.0498 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 -1.1928 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2650 -2.9519 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2446 -1.6964 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -2.3225 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -1.0653 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 -1.8887 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 -0.6111 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 0.6654 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -0.5766 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -2.3580 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 -3.5876 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 -1.7289 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -0.4252 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -2.4387 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 1.5393 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 3.2138 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 3.7336 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 2.0748 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 2.3144 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 3.9850 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9721 2.9322 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 2.4798 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -1.7417 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 3.4385 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 1.7609 2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 3.0772 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1559 -1.8459 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5427 -2.3611 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5738 0.2307 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2297 1.5342 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1365 0.0847 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 16 2 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 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
14 18 1 0 0 0 0
14 41 1 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 17 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 3 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-octadec-9-en-12-ynoate
4.2 InChl
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-6,9,12-18H2,1-2H3/b11-10-
4.3 InChlKey
PBUBQZYMYOKABE-KHPPLWFESA-N
4.4 Canonical SMILES
CCCCCC#CCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCC#CC/C=C\CCCCCCCC(=O)OC
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
