3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.8458 -1.7044 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 -1.2659 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 3.3645 0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9865 0.9365 -0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 1.9592 2.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 2.0250 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 0.7045 -0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1360 -0.5843 0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7153 -0.5939 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0304 0.2758 -0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3847 -0.0255 -0.6757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3343 1.2798 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 -0.3718 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 -0.3089 0.5113 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8268 1.3657 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 1.0704 0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7563 1.5133 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 -1.0617 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 -0.1291 -0.7320 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1747 -2.0830 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 1.4226 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 1.8397 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1612 -0.9474 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 -1.5594 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1558 0.1827 1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 -0.8000 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 -1.4494 -0.0914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3866 -2.5135 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 1.1474 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6589 -1.3567 0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0921 -0.0526 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3910 -0.1278 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 2.1502 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 1.0670 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 -2.8625 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4919 -2.5065 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 -1.3613 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -0.6853 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 0.6793 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 2.2793 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -0.3436 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 2.0999 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 1.7716 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 1.6908 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 2.4293 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5676 -2.1083 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 -0.4868 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -2.7821 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -2.2696 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 0.6912 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 2.3842 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 1.5913 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 2.0904 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 2.7822 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -1.3623 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 0.0549 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 -0.1727 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 1.2558 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 -0.6333 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -1.8142 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 -0.8030 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 -1.8496 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -2.7728 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 -3.4348 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 1.2406 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7550 2.0506 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 -1.2848 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1781 0.0736 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 -0.0843 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8976 -0.9310 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 0.8204 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 -0.2766 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 -3.7379 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 -3.0559 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 -2.8354 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2525 -2.6859 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3370 -3.4374 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5619 -2.2787 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -2.3592 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3331 -2.1234 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 4.0762 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4507 1.7044 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 79 1 0 0 0 0
2 27 1 0 0 0 0
2 80 1 0 0 0 0
3 33 1 0 0 0 0
3 81 1 0 0 0 0
4 34 1 0 0 0 0
4 82 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 23 2 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 32 1 0 0 0 0
19 34 1 0 0 0 0
20 28 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 30 1 0 0 0 0
24 35 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19-,20-,21+,22-,25-,26-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
UIEGOKVPCRANSU-XUFMHOFVSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)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
