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
-5.5873 1.0117 1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 3.2781 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 0.9657 -3.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 1.9842 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6681 -1.2935 0.6149 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2631 0.1749 0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5813 0.4044 -0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9007 -1.4039 0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5915 -0.7181 0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5346 -2.2402 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -0.2024 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 -2.1397 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 -0.5136 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2424 -0.3373 0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2487 1.3218 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 1.7957 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -1.4157 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 -0.3299 -1.0246 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8322 -1.7954 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 -1.4028 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5588 0.9083 0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1593 0.9981 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 0.4009 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 2.0035 -0.3338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4731 -2.7423 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 0.6291 1.3100 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0054 -0.5915 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6660 0.3356 0.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3476 -0.6835 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9752 -1.5763 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 0.3612 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 1.0050 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 0.4925 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 1.3158 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 0.3159 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6160 -0.6617 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 -3.2865 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 -2.0588 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -2.5909 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 -2.7819 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 -1.3255 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 2.1283 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 1.7682 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 2.5974 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 1.9620 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 -0.5527 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 -2.3109 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 -1.2549 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 -2.8675 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -1.6519 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 -2.3949 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -1.3014 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5835 1.1052 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 1.8577 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 -0.5596 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 0.6443 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8650 1.1439 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 2.0481 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -3.5903 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -2.6912 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 -3.0202 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 1.6703 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 -1.6183 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -0.5313 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -0.6724 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 0.0463 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 -1.6788 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4140 -0.5585 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -1.5843 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 -2.5858 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0399 -1.3755 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 0.0790 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 1.3820 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 -0.4979 3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 1.2431 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 0.6365 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 0.8582 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 3.9507 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3724 2.3532 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6584 1.1372 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6091 1.2026 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 1.8196 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 77 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 22 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 24 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 33 1 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 31 1 0 0 0 0
28 34 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aR,6aS,6aR,6bR,8aS,10R,11S,12aS,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21-,22+,23+,24+,27-,28+,29-,30-/m1/s1
4.3 InChlKey
HFGSQOYIOKBQOW-PDISEWCZSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2(CC[C@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
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
