3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.6974 0.3582 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 -2.7975 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 2.4233 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 0.6499 -0.3268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8453 -0.3931 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3678 0.0097 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 0.1992 0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1127 2.0912 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5408 1.5455 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 -1.8238 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5267 2.2872 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 0.6981 -1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 -1.2855 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 -0.6193 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 -0.4740 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 -2.1673 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7887 1.0732 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 -1.7751 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 -0.4219 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 2.3842 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 2.8305 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 1.8807 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 1.8384 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -1.9483 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 3.3582 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 1.9514 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 0.9509 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 -0.2500 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9088 1.4672 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 -0.2354 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 -1.7076 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -0.3966 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 -1.5628 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 -0.1806 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 -0.0466 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 -3.2139 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7424 0.8847 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 0.9168 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -0.3527 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -2.8687 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 -1.3995 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 -1.4442 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -3.6667 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 2.9657 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 39 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 17 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 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 16 2 0 0 0 0
13 18 1 0 0 0 0
14 30 1 0 0 0 0
14 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
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
4.2 InChl
InChI=1S/C15H26O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,11-12,16-18H,5-7,9H2,1-4H3/t11-,12-,14-,15+/m0/s1
4.3 InChlKey
RWPFZPBMMIWKKY-NZBPQXDJSA-N
4.4 Canonical SMILES
CC1=CC(C2C(CCCC2(C1(CO)O)C)(C)C)O
4.5 lsomeric SMILES
CC1=C[C@@H]([C@@H]2[C@@]([C@]1(CO)O)(CCCC2(C)C)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
