3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
-0.0045 0.4394 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2679 -0.4251 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -0.4246 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 0.4392 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 0.3893 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 -0.3751 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 -0.4253 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 0.4372 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 0.4429 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 -0.3797 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4085 -0.3693 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6758 0.4800 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 0.4947 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9371 -0.3679 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9275 -0.3557 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 1.1029 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 1.0776 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -1.1027 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -1.0486 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 -1.0538 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 -1.1038 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 1.1318 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 1.0541 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 1.0347 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 1.0599 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 -0.9854 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8189 -1.0789 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 -1.0985 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 -1.0597 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 1.1141 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 1.0759 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 1.1531 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1281 1.0379 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3738 -1.0891 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4831 -0.9768 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3970 -0.9503 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4395 -1.0928 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7059 1.2260 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6490 1.0256 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6912 1.0759 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6561 1.2097 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9512 -1.1088 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8241 0.2647 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0080 -0.8973 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9497 -0.9270 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9848 -1.0602 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 0.2805 0.0875 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 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
pentadecane
4.2 InChl
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
4.3 InChlKey
YCOZIPAWZNQLMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC
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 |
| 安息香 |
Benzoin |
Benzoinum |
| 白花菜子 |
Semen Cleomis |
- |
| 白兰花 |
Bailan Flower |
Michelia alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 荜茇 |
Piperis Longi Fructus |
- |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 侧柏叶 |
leafy twigs of Oriental Arborvitae |
Cacumen et Folium Biotae |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 茺蔚子 |
Motherwort Fruit |
Fructus Leonuri |
7. 相关靶点
8. 相关疾病
