3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-3.6442 3.1697 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0102 -1.0178 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 -2.2266 1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 1.1570 -2.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 1.0817 2.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 -0.9264 2.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 0.8528 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2529 -0.5433 -0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7637 -0.5988 0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8691 0.7549 -0.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5423 0.5459 -0.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4535 1.9540 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 1.9191 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -0.4887 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 0.5133 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1792 -0.3666 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3625 -1.6978 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -1.9751 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 2.0294 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 0.6942 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8765 1.9659 0.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1920 1.2424 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 -0.8975 -0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0949 -1.5682 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 -2.0769 0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8416 -0.4835 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 0.6057 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0105 -1.6677 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2403 0.9752 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 -1.4293 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 1.5377 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6380 0.9094 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0999 -0.2971 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8310 0.1685 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -1.0879 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2845 -2.7278 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3593 -0.7452 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 0.3488 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 2.9508 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 1.8637 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 2.7149 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9206 2.1913 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 0.0255 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 -1.8109 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -2.6423 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 -2.1881 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9547 -2.7712 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2835 2.2295 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 2.9300 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 2.0086 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 1.3134 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 2.2396 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 0.5386 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 -1.0274 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 -2.4243 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2053 -3.0041 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 0.5391 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 -0.8499 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 -1.0717 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 -0.2350 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 0.4338 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 1.5146 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 -2.3637 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -2.1959 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 1.4551 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 1.6812 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 1.5122 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 2.5689 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 0.9810 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2568 1.8899 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3774 0.1972 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2595 -0.6621 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0955 -0.0313 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 3.2786 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2717 -1.8915 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -0.1465 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 -1.8749 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6782 -0.9926 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3423 -2.6037 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 -3.5552 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2333 -3.0265 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.2649 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7472 1.7904 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 0.7596 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 75 1 0 0 0 0
3 25 1 0 0 0 0
3 82 1 0 0 0 0
4 31 1 0 0 0 0
4 83 1 0 0 0 0
5 34 1 0 0 0 0
5 84 1 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 17 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 24 2 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 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
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 33 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20?,21-,22-,23+,26+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
KGGGRGBDMBZXKF-KZMOAHQXSA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)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
