3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-0.1161 -2.8942 -1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 0.0677 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 1.0693 -2.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 0.6649 1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 1.3448 -2.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 -1.7251 0.8031 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7248 -2.1087 -0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5365 -0.9994 0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1811 0.2302 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9303 -3.0904 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -0.8386 -1.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6764 -3.0384 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -0.1242 -1.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3769 -4.3034 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 0.8884 -1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5686 -0.6169 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 -3.9137 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 -0.7994 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 -2.4747 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 -3.6815 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 1.0566 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 0.3447 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 0.1114 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 1.8826 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 1.2164 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3244 1.6044 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 2.3286 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 3.6191 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 2.0373 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2573 4.6642 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 3.0824 2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 4.3957 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 -1.7242 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 1.0184 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -1.1328 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 -3.6238 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 -2.8042 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 -0.7848 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 -4.9107 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 -4.9777 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 1.8906 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -0.1452 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0777 -1.5164 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -3.4058 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -4.8252 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -0.8455 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 -1.0581 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3972 0.2498 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 -2.2532 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 -1.5756 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -3.1831 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -4.1788 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 -4.4319 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 -2.9047 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -3.7144 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 0.1212 -3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -0.9311 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9418 0.5580 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 1.3647 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 2.5876 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2279 1.9719 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8906 3.8399 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 1.0268 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 5.6867 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 2.8742 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 5.2095 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 55 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 59 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
26 61 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate
4.2 InChl
InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(28)23(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1
4.3 InChlKey
YMUSGWGTHSRGHT-WVTZLOSNSA-N
4.4 Canonical SMILES
CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2O)OC(=O)C5=CC=CC=C5)O)(C)C)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C)C
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
