3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.2156 0.3270 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -1.7738 1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 2.2871 -0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3621 -1.0456 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0151 1.1245 0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2173 -1.0819 0.3994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7972 0.3087 0.9001 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8146 -1.7299 0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7763 -0.0004 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -1.4009 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -1.0969 -0.8315 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1033 -1.0791 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 1.1548 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 1.0685 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -0.5904 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 -1.7634 -2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 1.6207 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -1.2405 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 0.8947 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7357 1.5560 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 -0.2002 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -0.3585 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 0.6274 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 2.1050 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 0.2871 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 -2.8202 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 0.7231 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 0.0080 3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 -2.1185 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -1.4610 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -0.4778 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 -2.1116 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 0.6396 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 2.0585 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1110 -0.8733 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 -1.1256 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -1.4442 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -2.8444 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4642 -1.3410 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -1.6048 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 2.6832 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 -2.2557 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7138 1.0942 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 2.6267 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4778 1.4471 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 0.8140 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 -1.3982 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 2.5600 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 2.3562 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 2.5838 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3092 -1.2520 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
4.2 InChl
InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/b9-4+,14-5+/t15-,18+,19+,20-/m0/s1
4.3 InChlKey
MQOMHFMKUJFDBH-SWRVIOJRSA-N
4.4 Canonical SMILES
CC1=CCC23CCC(C2(CC1)O)C(OC3=O)(C)C=CC=C(C)C(=O)O
4.5 lsomeric SMILES
CC1=CC[C@]23CC[C@H]([C@]2(CC1)O)[C@@](OC3=O)(C)/C=C/C=C(\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
