3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-5.2743 1.8438 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2190 -0.5171 -1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0495 -1.9106 1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7944 -0.4835 -0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 0.7136 -2.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 -0.4739 0.5138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8707 0.8999 1.0648 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0380 -0.5777 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9085 0.7074 0.5171 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7172 1.0415 0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7002 2.0650 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 2.0251 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -1.6239 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 -1.8636 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 0.7579 -0.9600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1925 -0.6830 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 0.9675 2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 -0.3170 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 -1.8015 -1.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1711 0.6775 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 -1.4726 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -0.5249 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 2.1021 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 1.5330 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 -0.3628 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -3.0411 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2412 1.2202 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 0.3886 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -1.1277 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 0.3375 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 -1.1599 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5005 -0.4343 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 1.0944 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 -0.7180 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 2.0643 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 3.0283 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 2.2172 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 2.8840 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -2.5858 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 -1.7152 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -2.0876 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 -2.7279 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5464 0.9011 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 0.0657 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -1.6721 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 -0.6710 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3444 0.3226 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 0.6741 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 1.9885 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 -1.7790 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8292 -0.1682 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 1.5917 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 0.6012 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3354 -2.4060 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 1.7519 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 3.0468 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 2.3491 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 2.2007 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5240 -3.0276 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0178 -3.0953 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5599 -3.9547 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4559 1.8904 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 1.5952 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -1.6979 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 2.0453 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 -2.3434 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9636 0.1849 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 62 1 0 0 0 0
2 22 2 0 0 0 0
3 31 1 0 0 0 0
3 66 1 0 0 0 0
4 32 1 0 0 0 0
4 67 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 26 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
20 53 1 0 0 0 0
21 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 27 2 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 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 63 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,6aS,6bS,8aR,9S,11R,12aS)-2,3,9-trihydroxy-6a,6a,6b,8a,11-pentamethyl-10-oxo-8,9,11,12,12a,13-hexahydro-7H-picene-4-carbaldehyde
4.2 InChl
InChI=1S/C28H34O5/c1-15-12-21-25(2,24(33)22(15)31)10-11-28(5)26(3)8-6-16-17(19(26)7-9-27(21,28)4)13-20(30)23(32)18(16)14-29/h6-8,13-15,21,24,30,32-33H,9-12H2,1-5H3/t15-,21-,24-,25-,26-,27+,28-/m1/s1
4.3 InChlKey
RWMHIVSHSBNIKO-MXSLEULHSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC=C4[C@]3(C=CC5=C(C(=C(C=C45)O)O)C=O)C)C)C)([C@@H](C1=O)O)C
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
