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
-1.2254 -0.4223 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 0.4469 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5220 0.3914 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -0.3702 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 -0.4265 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 0.4988 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 0.3850 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 -0.3166 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 -0.4817 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 0.5477 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6677 0.3296 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3937 -0.3172 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9161 -0.5256 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6514 0.5457 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1796 0.3209 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8786 -0.3006 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9068 -0.3053 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -1.0470 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 -1.1047 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 1.1008 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 1.1007 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 1.0614 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 1.0369 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 -0.9928 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 -1.0542 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 -1.1312 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 -1.0353 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 1.1620 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 1.1434 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 1.1109 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1770 0.9621 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -0.9311 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 -1.0095 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3982 -1.2152 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3042 -1.0502 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 1.1895 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 1.2073 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6149 1.0968 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7533 0.8593 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 -0.9781 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2968 -0.9621 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9807 -1.2957 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8460 -1.0419 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5648 1.2065 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7423 1.1915 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1582 1.0820 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2939 0.8258 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0604 -0.3086 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9304 -0.9367 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7694 -0.9369 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9076 0.3143 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
2 21 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 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 2 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
4. 国际命名与标识
4.1 IUPAC Name
heptadec-1-ene
4.2 InChl
InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3
4.3 InChlKey
ADOBXTDBFNCOBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC=C
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 |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 荜茇 |
Piperis Longi Fructus |
- |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 大蓟 |
Japanese Thistle |
Cirsium japonicum |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 荷花 |
Flos Nelumbinis Immaturus |
- |
| 红豆蔻 |
Galanga Galangal Fruit |
Fructus Galangae |
| 红花 |
Safflower |
Flos Carthami |
| 落新妇 |
Ch inese Astilbe |
Astilbe chinensis |
7. 相关靶点
8. 相关疾病
