3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.2055 0.1557 4.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 -0.0628 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 3.0728 3.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 1.7900 3.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 0.0524 -1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 0.9811 -7.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -0.3334 1.8033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4412 -1.1880 1.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1323 -2.5700 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 0.7305 2.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8245 -1.2636 2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -0.2960 0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9399 -3.3348 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 -2.5065 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 1.4945 2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 0.3980 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 1.0498 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -3.4414 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 -2.5067 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.8866 3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 2.8590 2.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 0.0942 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 0.3320 -2.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 0.3872 -3.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 0.6216 -4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 0.6772 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 0.9206 -6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 -1.4958 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 -1.5964 3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7445 -0.7133 2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 -0.8343 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -3.6556 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 -4.2562 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 -2.2413 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 -3.1130 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 0.9749 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 -0.2852 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 1.1038 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 1.6971 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2124 -4.4487 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 -3.5510 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 -3.0101 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 -1.8338 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 -3.4968 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 -2.2181 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 3.6221 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 2.9413 3.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 0.8052 4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 0.4632 -3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 0.2578 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 0.7543 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 0.5511 -4.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 1.0451 -7.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 22 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
4.2 InChl
InChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1
4.3 InChlKey
NTEIYTQTTHYBTI-BEFOBABASA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C(C=C3C2(C(=O)OC3)O)OC(=O)C=CC=CC=O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=O)(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
