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
-3.0864 2.2632 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 0.0557 1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 0.7701 0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6469 -0.6378 -0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7630 0.1760 -0.4964 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1593 1.8442 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 -0.9099 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 1.5888 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 0.9938 -0.4988 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6497 -1.7388 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -0.0770 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 0.8932 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 -0.0806 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9560 -1.4563 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 -3.1607 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 0.9643 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6462 -1.4881 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 -0.6130 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 0.1117 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 2.8421 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 1.8713 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -1.0066 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1067 -1.8764 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 2.3404 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 1.7814 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 0.9767 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 0.1642 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 1.8891 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 0.7424 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -0.1031 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 0.1924 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -2.2582 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 -3.4297 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 -3.8703 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 -3.2998 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0824 1.0256 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 1.9591 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1827 0.7119 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 -1.7027 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 -2.2556 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 -1.6132 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 2.3471 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1046 -0.1170 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 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 6 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
4.2 InChl
InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12+,13-,15-/m1/s1
4.3 InChlKey
MOURJLAFUXNWJF-QVHKTLOISA-N
4.4 Canonical SMILES
CC1=CCC(C2(C1CC(CC2)C(C)(C)O)C)O
4.5 lsomeric SMILES
CC1=CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)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
