3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
0.8961 -2.6985 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 -2.0203 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4203 -2.3990 -0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 2.3839 0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 1.9339 -1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 -1.2160 -0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 -1.6712 0.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3427 -1.1576 -0.5803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2540 -1.4036 1.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2815 0.2469 -0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1613 -0.4903 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 0.2882 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8368 -1.1198 -0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5995 -0.5168 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 1.3335 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -0.0416 0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5985 -0.0309 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 1.2128 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 1.2982 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9564 1.1356 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9905 0.0567 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 -0.1405 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 2.1448 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 0.8659 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 2.0055 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 -1.6918 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -1.2892 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 0.5070 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 -0.9466 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 0.1046 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -1.5396 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 -0.7810 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 1.5903 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 2.0882 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 -1.6538 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 -2.4513 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0577 0.7847 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6848 0.3667 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3279 -0.9123 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 3.0516 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7831 0.7782 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 2.7907 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 -1.1071 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,7S,11S,19S)-1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione
4.2 InChl
InChI=1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3/t7-,14+,16?,17-,18?,19-/m0/s1
4.3 InChlKey
KALVKBCVJGXOKE-LGFMTJRBSA-N
4.4 Canonical SMILES
C[C@H]1CC2=C([C@@H]3C(=O)C4=C([C@@H]([C@@]3(C5C2O5)O)O)C(=CC=C4)O)C(=O)C1
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
