3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-0.6414 2.7549 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 0.0285 -0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 -1.1296 0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -1.3814 -1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 4.7279 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -1.7272 1.2181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 1.0718 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 1.2987 -0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3002 1.3617 -0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8875 0.0282 0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5879 2.6062 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 0.5667 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 -0.8973 0.5566 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9506 -0.4494 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 -2.1826 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 -1.2298 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -2.0260 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 3.5217 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -2.3129 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 -1.2033 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 2.9928 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -3.5467 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -1.0577 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 -0.0503 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -1.3257 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9849 -0.4391 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 1.3971 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 1.0817 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 -0.0240 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 0.8242 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 -0.1166 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 -2.9975 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -2.5147 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -2.7393 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 -1.0448 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 -2.2793 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -0.9164 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -1.0213 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 2.3257 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 3.9893 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -4.3983 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -3.7464 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7730 -0.4624 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 -1.5444 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -2.1938 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2278 -0.7732 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1940 -1.2277 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6064 0.4287 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 18 1 0 0 0 0
11 21 2 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 22 2 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
4.2 InChl
InChI=1S/C19H22O7/c1-9-6-7-14(24-12(4)20)10(2)8-15-16(11(3)19(23)26-15)18(17(9)22)25-13(5)21/h8,14-16,18H,1,3,6-7H2,2,4-5H3/b10-8-/t14-,15-,16+,18-/m0/s1
4.3 InChlKey
GDJYGYVFZKXFMT-ZHWRTDQLSA-N
4.4 Canonical SMILES
C/C/1=C/[C@H]2[C@H]([C@@H](C(=O)C(=C)CC[C@@H]1OC(=O)C)OC(=O)C)C(=C)C(=O)O2
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
