3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
-0.1002 1.4455 -2.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 1.7195 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 -3.0363 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 -1.7419 -1.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 2.8244 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 -1.2256 0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3477 -0.1354 -0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9251 -0.3523 -0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8479 -0.6158 0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5875 -0.6872 0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4605 -1.6144 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -0.0424 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 0.1722 -0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9238 -1.9158 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -0.9818 0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4981 0.1857 -1.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6932 -1.7232 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 -0.7003 0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5640 0.9790 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 -1.3605 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6341 -2.5298 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 0.2669 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6044 1.5661 0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2188 -1.4276 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 0.5431 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 0.6361 -0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0963 1.0014 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 -0.5709 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1182 1.7826 -0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9137 0.4658 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9649 -2.2149 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 -0.9018 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 -1.8521 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 2.7406 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7542 2.7482 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3114 2.7487 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 3.8041 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 0.7852 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 0.1573 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -2.4809 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 -0.8055 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 0.1389 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 -2.1714 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9745 -2.8076 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -0.5678 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -1.9665 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 -2.6570 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 1.8173 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 1.1828 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 -2.2140 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 -0.5414 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 -2.4226 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 -3.3722 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -2.8614 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 0.6333 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 1.5863 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 -1.3395 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 -1.3455 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -2.4474 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 0.1966 2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6256 0.9986 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 1.3567 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 0.5395 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 0.3445 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 2.0121 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3744 -0.1551 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9940 -1.4520 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2162 2.2478 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8918 0.0670 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9712 0.6409 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 -2.5187 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5888 -2.0060 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4034 -3.0754 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 -0.1722 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7838 -0.7667 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 -1.8962 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7437 2.6892 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1753 3.7002 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 2.7572 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 1.5637 -3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7167 2.3432 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8046 2.9328 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 3.7171 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6681 -3.7985 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 4.1918 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 4.6284 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 3.3874 2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 80 1 0 0 0 0
2 26 1 0 0 0 0
2 36 1 0 0 0 0
3 33 1 0 0 0 0
3 84 1 0 0 0 0
4 33 2 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 22 2 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
15 31 1 0 0 0 0
16 22 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 26 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 27 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 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 55 1 0 0 0 0
23 29 1 0 0 0 0
23 34 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 35 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
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 37 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
4.2 InChl
InChI=1S/C32H50O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,22-26,34H,9-16H2,1-8H3,(H,35,36)/t18-,19+,22-,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
4.3 InChlKey
GKZSILIAFXNPRA-GHQZQFNUSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)O)C2C1C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)O)[C@@H]2[C@H]1C)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
