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
2.3869 -1.1273 0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 0.7622 -0.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0609 -0.1892 -0.7474 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3114 0.6127 -0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4012 1.6329 0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0519 1.4184 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 2.3724 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 -0.0822 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 -0.2456 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 -1.3881 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 -1.1292 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 2.6509 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -1.8116 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 0.6283 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 -1.1037 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 -3.0009 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 1.4434 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.5891 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 1.3391 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6897 0.9901 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 2.0314 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 0.7572 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 2.9180 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 3.1224 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 -0.5975 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 0.5472 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5055 -2.0287 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 -1.8765 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 -0.6569 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 3.3044 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 3.2828 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 2.1564 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 0.0264 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 1.4327 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 1.0570 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 -1.9018 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -1.6248 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 -0.5000 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1932 -1.6627 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4535 -2.7110 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 -3.4400 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 -3.7789 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 4 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 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 12 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 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 13 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
12 32 1 0 0 0 0
13 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 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
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)15(3,4)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12+,13+,14-/m1/s1
4.3 InChlKey
QNNGQKOUWYCKEY-ZOBORPQBSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(C)(C)O
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
7. 相关靶点
8. 相关疾病
