3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
2.1059 1.4999 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 0.1606 -0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 -0.1732 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -3.8183 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 0.6090 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 -3.6443 1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -0.4958 -0.8874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4322 -0.3001 -2.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8696 0.3140 -0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8864 1.1944 -2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -1.2950 -2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -1.7333 -1.0667 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8220 -1.9393 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 -0.4986 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0134 -2.5572 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 0.6936 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 1.5386 -3.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 2.1332 -2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 -2.6274 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -0.4361 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 -1.7741 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 1.6289 1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6660 0.3286 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 1.7612 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7048 -2.3411 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 -0.2491 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 1.9155 0.5943 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2484 1.4622 3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 -1.5746 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2624 1.8922 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 2.7712 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 2.8863 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 0.2265 3.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 2.4416 3.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4666 -3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 -0.8980 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -2.1769 -3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 -2.2728 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 -3.5792 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 -0.2123 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 1.2333 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 2.6197 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1413 1.2279 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 1.0935 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 3.1821 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 1.9864 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 1.9848 -3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 2.5603 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9762 2.2322 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 -1.9986 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 2.9214 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 1.2414 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 1.6102 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 3.7984 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9906 2.6686 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 2.6461 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 2.9626 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 3.8856 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7653 2.5350 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -0.5620 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 0.4428 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -0.1548 3.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 2.8066 4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3621 3.3091 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 1.9669 3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -4.0620 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 66 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
22 28 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 29 2 0 0 0 0
26 29 1 0 0 0 0
27 32 1 0 0 0 0
27 49 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7R,16R,18S)-11-hydroxy-6,6,7,20,20-pentamethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
4.2 InChl
InChI=1S/C28H32O6/c1-13(2)8-9-27-24(31)15-10-16-22(30)20-17(29)12-18-21(25(4,5)14(3)32-18)23(20)33-28(16,27)19(11-15)26(6,7)34-27/h8,10,12,14-15,19,29H,9,11H2,1-7H3/t14-,15+,19-,27-,28+/m1/s1
4.3 InChlKey
TXVDCJDARNKNDE-PYQJDXARSA-N
4.4 Canonical SMILES
C[C@@H]1C(C2=C(O1)C=C(C3=C2O[C@]45[C@@H]6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)CC=C(C)C)O)(C)C
4.5 lsomeric SMILES
-
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
