3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
4.7784 -0.7855 0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -0.4395 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 1.9592 1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 0.3229 0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 -0.2047 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9348 0.0103 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 -1.7052 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 0.7505 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 -2.2139 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 -0.4213 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 1.4685 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 1.5285 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -1.7231 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 -0.0026 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9471 1.4945 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 1.7553 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 -0.8341 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 -2.2516 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 2.2259 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -0.2123 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -0.7219 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 0.0121 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 -2.3268 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -1.9360 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 0.1678 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 1.5069 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 -1.9551 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 -3.3116 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1408 -0.1894 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 -1.5049 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4370 0.0766 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 1.8327 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4285 1.5681 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 2.1513 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 -0.1062 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 1.9082 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 2.0530 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6932 -0.6864 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 -0.5630 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -1.5076 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -2.5458 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -3.1525 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 2.4222 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 2.4331 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5928 -0.1930 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -0.5403 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8385 -1.7979 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 14 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 8 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 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 32 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
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,6R)-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidene-8-oxocyclodec-2-en-1-yl] acetate
4.2 InChl
InChI=1S/C17H26O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-15,20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+/m1/s1
4.3 InChlKey
ZPZUGHMDLKWJOU-LMSYVIICSA-N
4.4 Canonical SMILES
C/C/1=C\[C@@H](CC(=C)C(=O)C[C@@H](CC1)C(C)(C)O)OC(=O)C
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
