3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-1.7799 -1.3357 0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4480 2.4860 -1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 0.2419 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 -2.4543 -0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 4.5349 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -0.6455 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 1.2899 0.8222 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4644 -1.9353 0.9407 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8889 0.3708 1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5376 -1.0248 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8213 1.2384 -0.6280 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3941 -1.4491 -0.3131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1971 -2.1622 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 2.7376 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 -0.0945 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 1.0625 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -3.2838 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 -1.8980 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 3.3943 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -0.0542 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 3.4235 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 -0.5151 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 -1.1656 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1676 -0.2396 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -2.5223 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 1.0727 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 0.8581 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4429 -1.6104 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 -0.8349 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 0.4786 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7127 -2.5693 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 1.9747 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 -3.1392 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 -3.9346 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -3.8165 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -2.0341 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 -0.2975 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 -0.7599 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 0.9352 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -2.1874 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 2.9306 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 4.4836 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -1.3284 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 -0.6786 -2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0901 -0.0392 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6838 0.7248 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 -3.0217 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 -3.1751 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 -2.4204 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
20 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 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1
4.3 InChlKey
XJUPOHKZSDZNBE-QDHYIOMWSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC3(C=CC1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
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
