3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.9688 -2.0053 0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 1.8055 0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 -1.7632 0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 3.7277 -0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -0.1312 -0.7818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4859 1.2485 -0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8269 -1.1423 0.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9112 1.3235 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -0.0947 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 -1.9977 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 0.6239 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 -1.3556 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 -2.2530 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 -2.7007 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.4815 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 -0.4865 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 0.8532 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5195 1.2310 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6413 -1.9739 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 3.0587 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 3.5135 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 -0.5840 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 1.9222 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6666 -0.6411 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 0.8648 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 2.3305 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3357 -2.3015 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 -3.3267 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -3.3319 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 -1.0343 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 -1.8237 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 -0.8258 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 1.7879 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 0.7242 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 1.0202 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 0.8529 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 2.3105 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 -2.8874 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 -1.2094 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 -1.6417 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 3.6348 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 2.7927 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 4.4770 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 12 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 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
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
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
4.2 InChl
InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1
4.3 InChlKey
UPNVKIZABMRHNR-PWCAFIOLSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)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
