3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
3.2376 0.9778 1.9595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 1.2726 -0.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 1.9958 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -2.7619 1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1055 -1.1484 1.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 1.4405 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9895 -0.0038 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 -0.4103 0.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8642 -1.0466 0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0559 -1.6775 -0.3042 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3935 1.0588 -0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4606 -0.3663 -1.9450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4854 -1.0485 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0954 -1.0027 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 1.0375 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 -1.9741 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4467 1.8552 1.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0004 -0.1387 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 -0.2884 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -2.2487 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 -0.2622 -3.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -0.7675 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 0.8583 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 -1.9608 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 -2.8863 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 0.5886 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 3.2096 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 1.6680 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -0.9227 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 0.1969 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 3.1060 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 1.6497 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -2.6786 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -1.7777 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 -0.2625 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 2.0172 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 0.3688 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 -0.7494 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -2.9421 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -2.8306 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 -1.9003 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 0.3295 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 -1.2489 -3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 0.2306 -3.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 2.1592 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 1.8918 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -2.3595 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 -2.3381 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -3.6874 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3456 -2.3263 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 -3.4062 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 3.1170 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 3.6957 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 3.8656 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 -3.6271 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3238 -1.8993 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 3.8026 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 3.4519 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 3.1903 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 2.3740 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 0.6772 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 1.8944 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 45 1 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 19 2 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 24 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 27 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 26 1 0 0 0 0
22 29 2 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,11R,12S,14R,16S,17S)-11,16-dihydroxy-2,6,6,11,14,17-hexamethyl-20-methylidene-7,18-dioxapentacyclo[12.5.1.01,16.02,12.05,10]icosa-4,9-diene-8,15,19-trione
4.2 InChl
InChI=1S/C25H30O7/c1-12-21(5)11-16-22(6,24(12)19(28)31-13(2)25(24,30)18(21)27)9-8-14-15(23(16,7)29)10-17(26)32-20(14,3)4/h8,10,13,16,29-30H,1,9,11H2,2-7H3/t13-,16-,21+,22-,23-,24-,25-/m0/s1
4.3 InChlKey
IJLFVBWYDPGYDN-YXJLQSGKSA-N
4.4 Canonical SMILES
C[C@H]1[C@@]2(C(=O)[C@@]3(C[C@H]4[C@@]([C@]2(C3=C)C(=O)O1)(CC=C5C(=CC(=O)OC5(C)C)[C@]4(C)O)C)C)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
