3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-2.0077 -2.4682 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 2.1910 -0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 -1.8824 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -1.9663 -1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 -1.8392 1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7890 0.7984 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3525 -0.6413 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 0.8089 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 -1.5737 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -0.3534 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 -1.6858 -0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3105 1.5421 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 1.5078 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -0.2597 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 2.0204 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 0.9456 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 1.0034 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 2.0892 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 0.5289 0.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8942 0.0319 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 2.0244 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 -1.4308 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 -1.2886 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 -0.1023 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4348 -0.6376 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -1.0451 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 -2.5612 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -1.2081 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -2.2202 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3987 1.4410 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 2.6155 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 1.1404 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4414 1.4690 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 1.0543 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 2.5654 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 2.9426 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3107 3.0498 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 0.3747 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 2.5766 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 2.4763 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 -3.3430 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 0.3388 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 -1.1802 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 0.0446 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-hydroxy-5,15,15-trimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),11(16),17-tetraene-7,9-dione
4.2 InChl
InChI=1S/C19H20O5/c1-9-8-23-16-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)18(22)24-17(21)13(9)16/h4-5,9,12,20H,6-8H2,1-3H3
4.3 InChlKey
HLDDSRPZRBJONP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)OC(=O)C3=C2C=CC4=C3C(CCC4(C)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
