3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-3.8148 1.3561 1.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -2.5493 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8922 1.6925 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 -3.0272 -0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 -1.4998 -2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 -0.8258 2.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -0.8141 -0.0811 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8785 -0.4871 0.5581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2473 0.5464 -0.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8072 0.5427 -0.9079 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5578 -0.1165 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7063 0.4026 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 0.4486 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8861 -0.9238 0.0708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5158 -1.5100 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -1.8158 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 1.2217 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -1.6512 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 2.0231 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1124 -0.0029 0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8986 1.6344 0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9708 -1.5055 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -1.7995 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 1.1241 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 0.2806 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 -0.1624 -2.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3682 -0.7793 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 1.5028 0.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8113 2.1989 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4104 1.7471 0.0912 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0609 0.3782 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 -1.8182 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8637 -0.8480 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 2.9820 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 -0.4512 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2673 2.5058 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 1.2105 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 0.4524 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5622 0.6652 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 -2.5457 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 -1.0087 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 -2.3435 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 -2.4972 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 0.7996 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 2.2859 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 -2.6458 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -1.1155 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 2.6011 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 2.4879 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 -1.4792 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3793 -1.9366 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -2.8073 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 1.7100 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 -0.3136 2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2139 1.2299 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 0.5250 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 -1.2355 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -0.0329 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 0.2324 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4373 -0.6059 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9509 -1.6910 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 2.0182 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2507 1.8530 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 3.2702 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4670 2.3193 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0242 0.1995 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1260 0.3851 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5005 -1.8770 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 -0.4274 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9315 -0.9195 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6853 3.7908 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 2.9645 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 3.2553 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 -0.4169 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 1.9513 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8531 3.4935 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2799 2.6605 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 2.1602 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1838 1.4087 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 -3.6204 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 78 1 0 0 0 0
2 22 2 0 0 0 0
3 28 1 0 0 0 0
3 79 1 0 0 0 0
4 32 1 0 0 0 0
4 80 1 0 0 0 0
5 32 2 0 0 0 0
6 35 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 24 2 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 32 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 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 46 1 0 0 0 0
18 47 1 0 0 0 0
19 29 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 28 1 0 0 0 0
20 33 1 0 0 0 0
20 35 1 0 0 0 0
21 30 1 0 0 0 0
21 34 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 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 31 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-3,4,5,6,6a,7,8a,10,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H44O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,20-23,33,36H,8-15H2,1-6H3,(H,34,35)/t17-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
BHHKBYFDFSIXJN-WQMBMQKBSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)C=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(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=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
