3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.4814 3.1889 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 0.5010 -1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 -1.5122 0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4570 -0.9212 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -0.4575 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 0.3473 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 1.4229 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 0.9152 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 -0.8613 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 -2.2581 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 1.8498 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 0.0772 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0988 1.4327 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -2.3131 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 -0.3204 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 -0.6459 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 -0.4453 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 -2.2339 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -1.6597 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -0.6809 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 0.1301 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7253 0.7213 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 2.2312 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 1.8420 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 -1.5726 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -2.8039 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 -2.9922 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 2.1702 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -2.7006 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 -2.9656 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 -2.4602 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 3.6772 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1097 -1.4647 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 -0.9387 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 -0.7558 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 -0.2375 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 0.2520 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 32 1 0 0 0 0
2 16 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 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 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-3-(3-hydroxyprop-1-en-2-yl)-4,5-dimethyl-5,6,7,8-tetrahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C15H20O2/c1-9-5-4-6-12-14(17)7-13(10(2)8-16)11(3)15(9)12/h7,9,16-17H,2,4-6,8H2,1,3H3/t9-/m0/s1
4.3 InChlKey
WTBQXGRZSKOUQU-VIFPVBQESA-N
4.4 Canonical SMILES
CC1CCCC2=C(C=C(C(=C12)C)C(=C)CO)O
4.5 lsomeric SMILES
C[C@H]1CCCC2=C(C=C(C(=C12)C)C(=C)CO)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
