3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.3053 3.3361 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 -2.1447 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 -0.3498 -2.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 -1.7510 1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 -0.7743 0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 0.9364 0.1333 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0008 2.3344 0.6911 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1652 0.8392 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0839 3.5014 0.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3349 -0.5953 -0.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0287 -0.1021 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 1.9918 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1510 3.3433 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 -1.6070 0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5665 -1.5316 0.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6366 0.7031 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 2.4656 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -0.6066 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1799 -0.9816 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -3.0695 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 -0.2740 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 -0.2726 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -2.1873 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 0.5180 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 -1.0417 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 -2.8563 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0995 0.1759 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 1.0654 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 4.3219 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0783 -0.0291 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 0.1936 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 2.0103 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 1.8951 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 3.4518 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 4.1553 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 -1.3157 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 -2.1188 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 1.4296 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 -0.2808 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 0.8123 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.0500 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 3.5181 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 1.9869 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 0.0774 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 -1.5897 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 -1.8835 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 -3.7078 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 -3.4702 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4047 -3.1837 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -0.9982 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 0.7183 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 1.2494 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 -1.7875 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 -3.8799 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 -2.2874 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5327 -2.8902 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0471 0.5002 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1aR,3aS,4S,5S,6R,7aR,7bS)-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
4.2 InChl
InChI=1S/C22H30O5/c1-14-17(26-15(2)24)11-20(3)18(5-6-19-21(20,4)27-19)22(14,13-23)9-7-16-8-10-25-12-16/h8,10,12-14,17-19H,5-7,9,11H2,1-4H3/t14-,17-,18+,19-,20-,21-,22-/m1/s1
4.3 InChlKey
YLZPJQVMLYKGIB-CGFGQKBYSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(CCC3=COC=C3)C=O)CC[C@@H]4[C@]2(O4)C)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
