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
-1.6902 2.4773 0.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 -0.0994 1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 -1.1993 -0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8208 0.2915 0.3009 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0127 1.2651 0.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5201 0.7970 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 -2.0407 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 -1.6678 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -0.0749 0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2843 0.6944 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 -1.5657 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 -0.7487 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -1.4729 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 1.6892 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 0.3871 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 0.9189 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 0.3488 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 0.2997 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 0.8278 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 1.8310 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -1.9903 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -3.1002 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 -2.6889 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 -1.7111 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 0.0473 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 0.7502 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 1.3280 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 -1.7938 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -2.1570 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 -0.8005 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -1.1037 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 -2.5518 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 -1.1183 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -1.0235 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 0.8767 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 2.4713 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3748 2.1362 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 3.0713 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 1.7698 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 1.2509 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 0.6940 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -0.0240 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 0.2881 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 38 1 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 39 1 0 0 0 0
16 40 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
(1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C15H26O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h12-13,16-17H,1,4-10H2,2-3H3/t12-,13-,14-,15-/m1/s1
4.3 InChlKey
RMARCXQAHOJNRB-KBUPBQIOSA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(CC2)C(=C)CO)(C)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(=C)CO)(C)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
