3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
1.2562 -0.4786 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 0.3579 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 0.4047 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -0.4694 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8164 -0.3770 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6134 0.3083 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 0.4467 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 -0.5564 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4149 -0.3227 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 0.2898 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 0.5658 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 -0.5347 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9311 -0.2594 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6761 0.3029 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6170 0.3221 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -1.0159 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 -1.2320 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 1.1108 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 0.9055 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 1.1550 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 0.9546 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 -1.2588 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 -0.9793 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 -1.1641 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 -0.8900 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 0.7880 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 1.1150 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 0.9265 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 1.2593 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 -1.0691 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 -1.3304 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4098 -0.8382 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4647 -1.1011 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 0.8319 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1524 1.0494 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6462 1.2999 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6450 1.1246 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 -1.1325 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 -1.2462 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9834 -0.9784 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9851 -0.8124 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8079 0.3927 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8163 0.9180 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4974 0.9456 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5280 -0.2773 1.6253 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 16 1 0 0 0 0
1 17 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 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
15 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
pentadec-1-ene
4.2 InChl
InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3
4.3 InChlKey
PJLHTVIBELQURV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=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 |
| 白花菜子 |
Semen Cleomis |
- |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 荜茇 |
Piperis Longi Fructus |
- |
| 布渣叶 |
Microctis Folium |
- |
| 川乌 |
root of Common Monkshood |
Radix Aconiti |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 干地黄 |
Adhesive Rehmannia Dried Root |
Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h |
| 葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
7. 相关靶点
8. 相关疾病
