3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
4.0942 0.6091 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 0.4536 -2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 2.9247 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 3.1887 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 1.7647 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 -2.5939 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 -2.4718 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 -2.0103 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 1.9706 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 1.9213 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -3.0467 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 -2.1224 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 2.2971 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7057 0.7732 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -3.0143 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 -1.5338 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1693 1.1021 2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 -0.5423 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 -1.6454 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.0525 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 2.0284 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 3.8416 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 2.7248 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 3.5369 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 4.0122 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 0.8330 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 1.6499 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 -2.0765 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -3.6501 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -1.4138 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 -2.9880 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -0.9582 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 -2.5282 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 1.1427 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 1.6274 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 2.8594 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4503 2.0089 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 -2.4999 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 -4.0890 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 -3.1794 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -1.6255 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 3.1357 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 2.6088 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5850 0.9745 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 0.7519 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 -3.5054 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -3.5950 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 -2.0314 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 -1.6915 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9827 0.7649 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 0.2631 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 1.3651 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 2.4178 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 2.2844 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 2.4781 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 20 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 9 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 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 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 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 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 3 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl octadec-9-ynoate
4.2 InChl
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-9,12-18H2,1-2H3
4.3 InChlKey
VGXHOYHYUMFLPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC#CCCCCCCCC(=O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川贝母 |
Bulb of Tendrilleaf Fritillary |
Bulbus Fritillariae Cirrhosae |
7. 相关靶点
8. 相关疾病
