3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
0.6210 -2.5229 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 1.1639 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 0.1838 1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 0.7347 1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 2.7184 0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 -0.5300 0.9953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0071 0.9339 -1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4912 -1.3964 -0.2958 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3030 1.4165 -0.4549 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1543 -0.5592 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 0.5642 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 0.9855 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 0.2553 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 -1.3465 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 2.9044 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 1.7851 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 -3.5551 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 1.4405 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6142 1.1050 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -4.7214 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 -0.1108 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3892 -0.1198 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 -1.3291 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 1.5283 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 -1.7440 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -0.6818 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -0.9144 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 -0.7064 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 -2.1087 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -1.8540 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 3.1473 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 3.2270 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 3.5076 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 1.4960 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 0.7493 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -3.8898 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -3.1976 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 2.3043 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 0.6018 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1459 0.9158 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0948 1.9715 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9062 -4.4102 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 -5.0939 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -5.5393 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -1.0293 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8458 0.7947 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 -1.5643 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 -2.2073 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0719 -1.1393 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 11 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
4.2 InChl
InChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,20,22H,6,8-10H2,1-4H3/b7-5+/t11-,13-,17+,18-/m0/s1
4.3 InChlKey
YIEIUNLELXQYRP-ZKCCSTIESA-N
4.4 Canonical SMILES
CCO[C@H]1C[C@H]2C(=C([C@@]1(C(=O)[C@@]2(C)O)C)O)C(=O)CC/C=C/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
