3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-2.9085 3.0647 0.3555 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 1.8553 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -1.3097 0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -2.5360 2.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 1.0150 0.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7423 -0.4115 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.2641 0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0273 1.0754 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5290 1.3221 0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7088 0.4937 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 1.8145 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 0.5033 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 1.7442 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 -2.3989 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -3.4201 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 0.9397 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1005 -0.4315 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 0.8692 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 -1.5218 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5067 0.0420 -2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4580 -2.4455 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 1.2319 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 -0.7674 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -1.1244 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9641 -0.1953 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 0.9504 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 1.1840 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 0.8704 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 -0.5381 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 2.4250 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 1.3239 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 2.3097 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 -3.7666 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 -2.9873 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -4.2756 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 0.3488 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 -0.3619 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8703 1.4377 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -0.6897 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 0.6826 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -0.5007 -2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 -3.2635 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 17 2 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 3 0 0 0 0
20 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
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate
4.2 InChl
InChI=1S/C17H21ClO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h1,5-9,11,14-17H,10,12H2,2-3H3/b7-5+,8-6-,11-9-/t14-,15+,16-,17-/m1/s1
4.3 InChlKey
YXOOXRMKKQERSU-DOBBUTPTSA-N
4.4 Canonical SMILES
C/C=C/C=C\[C@H]1[C@@H](C[C@@H](O1)[C@@H](C/C=C\C#C)Cl)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
