3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
2.4717 0.9970 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 3.4577 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -2.7767 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 -0.0814 -1.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9863 -0.7161 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 0.7561 1.5356 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0204 2.1244 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 0.0717 0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1019 2.0951 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4190 0.9709 2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -0.5136 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -1.6142 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 1.4563 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 -0.5118 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -1.5831 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 0.3394 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 -2.8935 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2359 -0.1524 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -3.5644 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -3.4326 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 0.4663 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 3.5517 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 1.5530 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 0.0849 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 2.7763 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 2.6452 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 -0.7587 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 1.6117 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 1.6579 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 0.0223 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 1.3884 3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 1.9780 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 0.1142 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 -0.9633 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 0.4900 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 -1.1604 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 -0.1815 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3601 -4.5545 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2271 -3.0951 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 -3.1106 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -4.5277 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 3.1603 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 4.6095 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 3.0336 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 2.0414 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 1.1189 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 2.2767 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 11 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 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 11 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9Z)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
4.2 InChl
InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/b10-6-
4.3 InChlKey
DCFSJMWNJKXQCQ-POHAHGRESA-N
4.4 Canonical SMILES
CC1CC(C=C(CC2=C(C(=CO2)C)C(=O)C1OC(=O)C)C)OC
4.5 lsomeric SMILES
CC1CC(/C=C(\CC2=C(C(=CO2)C)C(=O)C1OC(=O)C)/C)OC
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
