3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
2.9518 2.2316 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 1.8149 -0.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 3.4736 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -0.8391 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0690 -0.0100 -0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4845 -0.1876 -0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5169 -0.6380 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 1.5027 -0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6046 1.3456 0.2059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9325 -2.2979 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 2.0828 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4535 -2.1824 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -2.7914 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0665 -0.9250 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 -0.9617 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -0.3509 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 -0.0689 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 1.7458 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9032 -0.7049 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 -0.6580 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6777 -0.8849 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2105 -0.3893 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 -0.3067 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 -0.0765 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 -0.2824 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 1.6953 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -2.4007 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 -2.9977 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 2.0627 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3858 -2.4706 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 -2.6430 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -3.8847 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -2.5594 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 0.0281 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 -1.6415 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 -1.2619 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 -2.0401 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -0.7439 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 0.7120 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8896 -0.7073 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3521 -0.8544 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5089 0.9960 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 -0.5814 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 -0.1942 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 1.2396 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 2.8118 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 1.5774 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7746 2.1174 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 1.6578 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 3.5713 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 -0.5903 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4093 -1.7001 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 -1.1660 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 0.0230 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 -0.2391 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1838 -0.1001 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0091 -0.4354 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 9 1 0 0 0 0
2 49 1 0 0 0 0
3 11 1 0 0 0 0
3 50 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 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 20 2 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
4.2 InChl
InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9+/t14-,15-,16+,17+,19-,20+/m1/s1
4.3 InChlKey
JEZOMVOAWYLQAJ-SKDBMBEJSA-N
4.4 Canonical SMILES
CC(=CCC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C=C
4.5 lsomeric SMILES
C/C(=C\C[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)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
