3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
0.2674 -1.5616 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 0.6037 -2.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0851 -1.3906 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 -0.1407 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -2.1342 -1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 0.7886 2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -0.5486 -0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4346 -0.3392 -0.0561 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2779 0.7303 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7571 0.7187 -0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6750 -1.2566 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7138 0.2006 -0.9229 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1435 2.1422 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 0.2354 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 1.9255 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 2.7636 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.8696 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 -1.2887 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -2.7639 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 0.5533 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 2.2936 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 0.0659 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 -0.7277 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -1.1907 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 -0.1612 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 0.7377 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 1.0038 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -0.8221 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8571 2.8071 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 2.1374 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -0.2061 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 1.0130 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 2.9566 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 3.7539 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 -3.2193 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 -3.2175 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 -3.0319 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 0.2692 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 1.6284 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 0.2421 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7559 1.7224 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 3.1795 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 -1.7931 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 -0.4058 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 -0.5572 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 17 2 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 18 2 0 0 0 0
6 22 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 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aR,6aR,9S,9aR,9bR)-3-hydroxy-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl acetate
4.2 InChl
InChI=1S/C17H22O6/c1-8-4-5-12-15(14-9(2)13(19)6-11(8)14)23-16(20)17(12,21)7-22-10(3)18/h9,11-12,14-15,21H,1,4-7H2,2-3H3/t9-,11+,12-,14+,15+,17+/m1/s1
4.3 InChlKey
IRSYULSNVRLREI-OBMCMEANSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)CC[C@@H]3[C@@H]2OC(=O)[C@@]3(COC(=O)C)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
