3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-3.3797 1.8565 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 -1.2476 1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 -0.2525 -0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4709 0.1823 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8729 -0.7961 -2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -1.5896 0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 0.2553 0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9608 1.6567 0.9001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1218 0.4086 -0.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6621 -0.9165 -0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5422 -0.8300 1.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5942 -1.8981 0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2521 2.8737 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 1.5025 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 1.8365 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8448 -2.1261 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 2.7236 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 -0.1315 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 -0.5471 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 -1.5937 -1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 -3.2657 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 0.1085 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 0.4480 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 -0.5930 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7071 1.5780 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 -0.4554 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1884 -0.6845 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1765 1.4972 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 0.8331 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 -0.4288 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 -1.4585 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 3.0360 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 3.7734 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 1.1084 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 1.8575 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7580 1.0027 2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 2.7777 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -2.6543 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -2.8056 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 3.6254 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 2.6481 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -1.0872 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 0.6239 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 0.1131 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -1.4398 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -2.3493 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -0.8896 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 -2.1216 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 -3.8317 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 -3.8723 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -3.1687 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 -1.8254 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 1.0563 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 -0.5160 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 2.4473 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 -1.4580 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4031 0.2835 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0222 -0.9533 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5489 1.5994 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6590 2.2345 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 52 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 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
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 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4R,4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-4-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
4.2 InChl
InChI=1S/C22H32O6/c1-14-11-18(24)22(13-27-15(2)23)17(5-4-8-21(22)12-28-21)20(14,3)9-6-16-7-10-26-19(16)25/h7,14,17-18,24H,4-6,8-13H2,1-3H3/t14-,17-,18+,20+,21+,22+/m1/s1
4.3 InChlKey
SIJQPXCMIWQXTD-FYHNCAPNSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC[C@]24CO4)COC(=O)C)O
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
