3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
1.2811 -1.4423 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -1.1298 0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 2.2530 -0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -3.5731 -2.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -1.4345 1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3499 2.1602 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4326 1.6575 -0.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 -1.8042 0.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6693 -1.5168 1.2493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3640 -0.8072 -0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7867 -0.4763 2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -3.0752 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 -0.4675 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 0.8729 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 0.7111 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -2.7811 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 2.0396 0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9919 2.2412 1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 1.0880 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8316 -4.3281 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 1.8587 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8376 0.7782 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7946 -0.8938 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 0.1298 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 2.2907 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 0.2319 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 0.9044 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 2.5195 -2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 1.9930 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 -1.8834 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 -2.4557 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 0.0870 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 -0.9056 3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 -0.3202 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 -1.3198 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 2.8529 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 3.1749 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 2.3544 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6597 0.2974 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 -4.5231 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -5.1850 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 2.8832 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 1.8632 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 1.6210 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 1.4832 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 -0.1910 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 1.1123 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 -0.7677 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 0.7241 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 0.7824 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6738 0.7519 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 3.3901 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 1.6288 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4808 2.7173 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 2.1569 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9453 2.9315 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8878 2.3952 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 16 2 0 0 0 0
5 23 2 0 0 0 0
6 25 2 0 0 0 0
7 29 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 20 2 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8+,14-11-/t17-,18+,19+,20+/m0/s1
4.3 InChlKey
FOCCASNSHDSZLN-CGZYOCHMSA-N
4.4 Canonical SMILES
CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O2)C)OC(=O)C
4.5 lsomeric SMILES
C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C)OC(=O)C
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
