3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-2.7232 -1.1752 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.2234 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 -2.1662 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 -0.1839 -0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7380 1.9859 0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3818 0.8335 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 2.4124 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 -0.2204 0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6968 1.2939 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 -1.0870 -0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8911 -1.8351 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -2.1221 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -0.9626 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8736 0.3959 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 3.1777 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 3.6182 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 -0.6707 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 0.8919 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 3.8110 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 -2.0917 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 -0.7247 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 -3.0218 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 -0.9355 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 1.6670 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 1.2008 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 0.3340 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 2.8459 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 3.2172 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 0.3067 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 0.6868 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 1.7554 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 -1.6097 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 -1.3528 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 -2.8101 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 -2.8395 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -2.6847 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 3.8867 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 2.8126 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 4.4909 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 0.1220 -2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 -1.2122 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 0.2463 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 1.9546 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7008 4.6702 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 3.4965 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 -2.4580 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 -3.5536 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -3.7559 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6112 -2.0041 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 -0.4060 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4151 -0.5366 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,5S,7S)-7-acetyloxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate
4.2 InChl
InChI=1S/C19H28O4/c1-12(2)17-9-7-13(3)18(22-15(5)20)10-8-14(4)19(11-17)23-16(6)21/h17-19H,1,3-4,7-11H2,2,5-6H3/t17-,18-,19-/m0/s1
4.3 InChlKey
VCCQYOUFYQWLLH-FHWLQOOXSA-N
4.4 Canonical SMILES
CC(=C)[C@H]1CCC(=C)[C@H](CCC(=C)[C@H](C1)OC(=O)C)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
