3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.8325 -0.9619 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0860 -0.7284 0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 0.1216 -0.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 -3.2986 1.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 1.2724 -0.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7620 -0.1685 -0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5351 -0.5313 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7722 1.1185 -0.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8651 1.8933 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 0.4524 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5373 2.5155 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -1.8397 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 1.7518 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 -0.2689 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 1.2092 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 -0.3100 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 -1.7218 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -3.1259 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 2.6201 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 1.9064 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 -0.4334 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -0.6408 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 1.8415 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 2.7003 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 1.1640 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4529 3.4620 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 2.7880 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 2.1963 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 1.0499 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 0.4537 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 -2.5016 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 -3.1111 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 -3.9827 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8614 2.0611 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 3.1390 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 3.3771 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 -3.3986 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 16 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 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3
4.3 InChlKey
SNIFBMIPCYBVSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)CO)C
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
