3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-0.6460 0.4630 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 -0.3977 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -0.4075 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 0.4161 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 0.3996 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 -0.3977 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 -0.4208 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 0.4681 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 0.3882 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 -0.3481 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0503 -0.4860 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0633 0.4607 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3423 0.3241 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3572 -0.3581 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6325 -0.4948 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6551 0.4471 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8773 0.3513 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9087 -0.4074 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 1.1267 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 1.1003 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.0057 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 -1.0973 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -1.0440 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -1.0796 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 1.0647 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 1.0836 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 1.0412 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 1.0739 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 -1.0702 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -1.0331 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5372 -1.0735 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4514 -1.0838 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 1.1513 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5137 1.0922 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 1.0287 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7527 1.0554 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 -0.9362 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7870 -1.0719 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9516 -1.1612 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1249 -1.1181 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0590 1.1664 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 1.0686 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4263 1.0171 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2585 0.9462 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3409 -1.0903 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3646 -0.9369 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5468 -1.2119 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7524 -1.0810 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6728 0.9959 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6723 1.1964 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0148 1.0585 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8070 0.9200 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7656 -0.2857 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9421 -0.9399 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8031 0.2191 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9429 -1.1466 0.6428 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 19 1 0 0 0 0
1 20 1 0 0 0 0
2 4 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octadecane
4.2 InChl
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
4.3 InChlKey
RZJRJXONCZWCBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCCC
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 |
| 巴戟天 |
Morindae Officilis Radix |
- |
| 白鬼笔 |
Stinking Polecat, Wood Witch |
Phallus impudicus |
| 白前 |
Cynchum root |
Rhizoma cynchi stauntonii |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
| 蓖麻根 |
Castorbean Root |
Ricinus communis |
| 侧柏叶 |
leafy twigs of Oriental Arborvitae |
Cacumen et Folium Biotae |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 除虫菊 |
Dalmatian Pyrethrum Equivalent plant: Chrysanthemu |
Chrysanthemum cinerariaefolium |
| 川乌 |
root of Common Monkshood |
Radix Aconiti |
7. 相关靶点
8. 相关疾病
