3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.9759 -0.9952 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 0.7935 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1251 -1.6080 1.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 2.1206 1.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 -2.2427 -1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 2.3548 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2853 1.1316 -1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8810 0.0594 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 0.4797 1.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3088 -1.0520 0.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7313 1.1056 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 -1.5944 1.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1000 0.4213 0.2216 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6493 1.1213 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 -1.3979 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 0.5225 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 -0.6764 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -3.1108 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 0.9289 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 1.1797 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 -1.2087 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 0.6395 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 0.6421 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 -0.5485 -1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6918 0.9339 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 1.0135 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 2.1782 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 -1.3269 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 0.6213 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 -3.4952 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 -3.3774 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -3.6376 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8274 0.4547 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 2.0170 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 1.7558 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -2.5684 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -2.1400 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 1.1488 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9950 -0.9645 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 2.6912 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9215 -0.1351 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0345 1.4397 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2068 1.3697 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 10 1 0 0 0 0
3 36 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1S,3S,4aR,10aS)-4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
4.2 InChl
InChI=1S/C17H18O8/c1-8-17(23)14(20)10-4-3-5-11(18)13(10)15(21)16(17,22)7-9(25-8)6-12(19)24-2/h3-5,8-9,18,22-23H,6-7H2,1-2H3/t8-,9+,16-,17+/m0/s1
4.3 InChlKey
HILBWEPXZDMOAE-BAHRESBFSA-N
4.4 Canonical SMILES
C[C@H]1[C@]2(C(=O)C3=C(C(=CC=C3)O)C(=O)[C@]2(C[C@H](O1)CC(=O)OC)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
