3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
2.3748 4.1875 0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 2.7757 -1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.9947 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 1.6305 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 0.1486 -1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -2.4821 -1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -2.3819 2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 2.4682 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 1.1855 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 2.7620 0.4793 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6076 0.8058 2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 2.2360 -0.9462 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5227 0.3327 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -0.8996 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 0.7158 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 1.1724 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -2.9291 0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7505 -2.4529 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2188 -1.2788 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -1.8537 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 0.7968 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 -0.0356 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -1.3680 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 -0.4267 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 -4.3011 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 1.1867 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 2.4242 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 3.2974 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 1.3372 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 0.3560 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 2.3864 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 1.6601 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 0.0151 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 2.5953 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 2.1365 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9653 -2.9756 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -3.2871 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -2.1340 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 4.5078 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 0.5740 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 -1.7392 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8827 -0.7657 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 2.3061 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -4.6270 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 -4.2686 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 -5.0536 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7763 -2.5623 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6936 1.0669 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 1.9723 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8126 0.2811 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 43 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 15 2 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 25 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
19 24 2 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,6Z,9S,10S)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
4.2 InChl
InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3,7,9-11,15,18,21-23H,4-6,8H2,1-2H3/b7-3-/t11-,15-,18+/m0/s1
4.3 InChlKey
QXPNJMHRUZCEAP-UXBSLASESA-N
4.4 Canonical SMILES
C[C@H]1C/C=C\C(=O)[C@H]([C@H](CCCC2=C(C(=CC(=C2)OC)O)C(=O)O1)O)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
