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
-1.7107 0.6245 1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 -2.2705 -1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 2.4607 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1724 0.5800 -0.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8189 -0.4574 0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3668 -0.1319 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 0.2708 0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2623 2.0253 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.3582 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -1.9149 0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7405 2.3063 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 0.4840 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -1.2214 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 -0.4489 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 -0.9664 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -2.1709 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 1.1038 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4253 -1.6312 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -0.3784 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 2.2359 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 2.7804 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 1.6242 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 1.5250 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -2.5967 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 2.2364 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 3.3376 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7546 1.3150 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 0.5349 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -0.4359 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -0.1445 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 -1.5204 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6758 0.0721 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -2.0381 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -0.6818 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 -0.8145 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 -3.2177 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 1.0179 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 0.8175 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -0.0656 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 -1.1665 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 -2.7149 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0270 -1.3359 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 -3.2104 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 2.9777 -0.8378 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
(1R,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-/m1/s1
4.3 InChlKey
RWPFZPBMMIWKKY-PAPYEOQZSA-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
