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
-7.5715 3.1964 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2322 2.8498 0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0213 -1.0013 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 -0.6284 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 -2.0123 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 0.4028 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 -2.3936 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4829 0.7456 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 -3.4126 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2840 1.7504 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 -3.7657 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5948 2.1224 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -2.5971 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 -0.9999 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -0.2555 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3751 3.1496 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -2.1520 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 0.8502 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9492 1.5618 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9669 2.5894 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -0.0861 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2026 -1.4027 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 -1.5380 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 -0.2372 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -2.9184 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9518 -1.5956 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 0.0080 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 1.3129 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -2.8036 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -1.4805 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2900 1.1599 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0736 -0.1681 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 -3.0322 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 -4.3368 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 1.3269 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 2.6550 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 -4.5340 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -4.2188 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 2.5296 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2113 1.2262 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 -2.1121 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 -1.3839 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -0.2690 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8050 -0.9791 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 0.1864 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6243 2.7630 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3097 3.4007 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7980 4.0714 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 -2.6621 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0868 0.4114 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7898 1.5901 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4583 0.8280 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1803 2.0690 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2335 3.8592 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 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 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 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 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 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 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
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-octadec-6-enoic acid
4.2 InChl
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+
4.3 InChlKey
CNVZJPUDSLNTQU-OUKQBFOZSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC=CCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCCCCC/C=C/CCCCC(=O)O
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 |
| 白鬼笔 |
Stinking Polecat, Wood Witch |
Phallus impudicus |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 旱芹 |
Wildcelery |
Apium graveolens |
7. 相关靶点
8. 相关疾病
