3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
3.1113 -2.0829 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 -2.5409 -0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 0.0049 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6426 1.3502 -0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4438 -0.1406 -0.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8985 -1.1806 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 -1.0593 -0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1141 1.4729 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 1.0787 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 0.2859 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 -1.4141 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 2.5112 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 2.3906 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 -1.2813 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 -1.5075 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -1.4571 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 3.5699 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 0.0382 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 1.3430 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 -0.1818 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 -1.3091 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5833 -2.1194 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 1.5554 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 2.3890 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 1.1431 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 1.0335 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 0.3020 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 0.3959 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 3.2261 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 2.4309 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 -2.2757 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -0.5403 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 -1.2477 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 -0.8072 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 -1.3475 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 -2.5138 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6191 -0.6271 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -1.5321 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 -2.3736 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7430 -2.9435 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 3.6917 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 4.3556 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 -3.3462 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,8S,8aS)-8-(2-hydroxypropan-2-yl)-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C15H26O2/c1-10-5-6-13(14(2,3)16)12-9-15(4,17)8-7-11(10)12/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1
4.3 InChlKey
XJAINVPLNCHJSY-OSFYFWSMSA-N
4.4 Canonical SMILES
CC1(CCC2C(C1)C(CCC2=C)C(C)(C)O)O
4.5 lsomeric SMILES
C[C@@]1(CC[C@H]2[C@H](C1)[C@H](CCC2=C)C(C)(C)O)O
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
7. 相关靶点
8. 相关疾病
