3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
0.0016 -0.3533 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 0.5151 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2968 0.4587 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -0.3491 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -0.4092 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 0.4684 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 0.4519 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 -0.3980 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 -0.4126 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 0.4210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3470 0.4467 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6355 -0.4325 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6040 -0.4072 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 -1.0075 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 -1.0078 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 1.1617 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 1.1693 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 1.1027 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 1.1234 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -1.0100 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -0.9967 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 -1.0555 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -1.0645 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 1.1033 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 1.1410 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 1.1171 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 1.0890 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 -1.0401 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 -1.0637 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -1.0950 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -1.0323 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 1.0960 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 1.0520 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 1.1439 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3538 1.0483 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6941 -1.0980 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5267 0.2026 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6501 -1.0465 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 -1.0960 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6439 -0.9962 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4950 0.2273 -0.0357 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 14 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tridecane
4.2 InChl
InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
4.3 InChlKey
IIYFAKIEWZDVMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC
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 |
| 白附子 |
rhizome of Giant Typhonium |
Rhizoma Typhonii |
| 白兰花 |
Bailan Flower |
Michelia alba |
| 白前 |
Cynchum root |
Rhizoma cynchi stauntonii |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 荜茇 |
Piperis Longi Fructus |
- |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 川射干 |
Iridis Tectori Rhizoma |
- |
7. 相关靶点
8. 相关疾病
