3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.1098 -1.4059 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 1.1714 -0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7096 -0.1588 -0.9261 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9480 -1.4336 -0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6812 0.9752 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 1.6791 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 0.0142 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 -1.5097 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 -0.2506 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 1.8001 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3648 2.2757 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 0.5405 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 -2.7245 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -0.0798 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -1.3361 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 0.4429 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -0.3210 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 0.8810 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 1.8657 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 1.0183 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 2.6602 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 0.7320 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 -0.9200 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5444 -2.3618 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 -1.6731 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 -0.1351 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 -0.3476 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 2.0812 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 2.6320 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 2.5394 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 1.9569 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7863 3.1952 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 -2.8208 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 -3.6066 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -2.7785 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -2.2090 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 -1.5022 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7120 -2.2057 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 -1.2985 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 0.3489 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -0.1155 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 1.4884 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 36 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
4.2 InChl
InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3
4.3 InChlKey
STRABSCAWZINIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C1CCC2(CCCC(C2C1)(C)O)C)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 |
| 白毛夏枯草 |
all - grass of Decumbent Bugle |
Herha Ajugae Ciliatae |
| 白术 |
rhizome of Largehead Atractylodes |
Rhizoma Atractylodis macrocephalae |
| 米籽兰 |
Chu-lan Tree |
Aglaia odorata |
| 欧洲刺柏 |
Common Juniper |
Juniperus communis |
| 葡萄 |
Rose Apple |
Fructus Syzygii |
| 头花杜鹃 |
Capitate Rhododendron |
Rhododendron capitatum |
| 杨梅 |
Bog-myrtle |
Myrica gale |
| 小叶枇杷 |
Savoury Rhododendron |
Rhododendron anthopogonoides |
| 迎山红 |
Korean Rhododendron |
Rhododendron mucronulatum |
7. 相关靶点
8. 相关疾病
