3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.1530 2.7747 -0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -0.0728 -1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -2.5488 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 -0.9430 0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4899 0.4993 -0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5605 1.6092 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9187 0.8545 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -0.1687 -0.1450 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1524 -1.9360 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -1.2649 -0.5022 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5617 -1.6095 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 1.1817 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 -0.2104 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 -1.1493 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 0.1450 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 2.0752 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 -0.8244 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 1.5881 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 0.4718 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 0.9412 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 1.8432 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 -2.9611 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 -1.9491 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 -1.3080 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -2.3286 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -1.7973 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 1.9135 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 1.2117 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2726 -0.4695 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 -0.2240 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9504 -0.7189 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 -2.2176 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -0.7288 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 0.0310 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 2.4152 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 2.9441 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 1.3158 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 3.4480 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -0.3482 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 -2.7059 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 -1.8475 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 -0.5392 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 -0.8321 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7609 1.7715 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 2.3060 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 1.8240 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 10 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 15 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 13 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 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
4.2 InChl
InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12?,13-,14-,15+/m1/s1
4.3 InChlKey
HZQODNRPUJAVLV-ZWBVZUSMSA-N
4.4 Canonical SMILES
CC(C)C1(CCC2(C(CCC(C2C1)(C)O)O)C)O
4.5 lsomeric SMILES
CC(C)[C@@]1(CC[C@@]2([C@@H](C1)[C@](CCC2O)(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
