3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-3.7659 -0.5183 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 0.0101 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -2.1810 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -3.2668 1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 -0.7475 1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 0.5883 -0.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1526 1.0280 0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6509 2.5267 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 -0.7822 -0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9652 1.7004 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 3.4797 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 -0.0460 0.9825 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3596 3.0969 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 0.3544 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 -1.7974 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 2.8631 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 2.8797 2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 -1.4446 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -1.4060 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -3.2268 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 -0.3698 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 -0.2461 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5725 -0.5628 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 -0.4662 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 -0.7804 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1145 -0.6854 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 0.9828 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 1.4876 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 1.7235 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 3.4811 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4121 4.5137 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 0.1455 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 3.8141 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6027 3.1651 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -0.5153 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 0.1733 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 1.2098 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 2.3744 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 2.6149 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 3.9396 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 2.3150 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 3.9443 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 2.6694 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -2.2083 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -0.6405 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 -2.0186 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2944 -1.3275 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 -3.6867 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5862 -3.8417 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 -2.5733 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 -4.1979 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 0.1032 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 -0.9101 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4874 -0.1205 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1656 -1.1271 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8249 -0.3309 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8589 0.0067 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5830 -1.6680 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 50 1 0 0 0 0
4 20 1 0 0 0 0
4 51 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 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
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E)-hexa-2,4-dienoate
4.2 InChl
InChI=1S/C21H32O5/c1-5-6-7-9-17(24)26-16-12-15(13-22)21(25,14-23)20(4)11-8-10-19(2,3)18(16)20/h5-7,9,12,16,18,22-23,25H,8,10-11,13-14H2,1-4H3/b6-5+,9-7+/t16-,18+,20+,21-/m1/s1
4.3 InChlKey
FABFALSQMFMAOA-YWDBKMQWSA-N
4.4 Canonical SMILES
CC=CC=CC(=O)OC1C=C(C(C2(C1C(CCC2)(C)C)C)(CO)O)CO
4.5 lsomeric SMILES
C/C=C/C=C/C(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(CO)O)CO
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
