3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-2.3343 0.0117 -1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 2.5768 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 -2.6445 -2.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -1.8203 1.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 0.3120 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 4.1460 -2.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -4.3064 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -3.5116 1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4339 0.6292 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -0.0106 2.6241 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9799 -1.0390 -1.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 0.5601 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0746 -0.3645 -1.2939 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9073 0.1484 0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7118 1.0833 1.1821 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6180 2.0736 -0.5053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9547 -1.8513 -1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0918 -1.3859 0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1928 0.1213 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 2.5758 0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0854 2.9682 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -2.2064 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 0.3429 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 0.7158 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 0.9120 2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 3.6230 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7423 0.9681 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 3.6184 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1840 0.5979 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 -3.8535 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -2.9011 2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 0.1270 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2157 1.2692 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 4.0387 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4329 -4.5702 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 -3.2441 3.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7220 -0.3301 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.1106 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 -0.3167 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2542 -0.3536 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 0.5519 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7071 0.6280 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 0.3192 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 2.1887 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 -2.0678 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 -1.6013 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 1.1132 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 -0.5951 -3.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 2.7154 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 2.9790 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 4.0104 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -2.0308 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 -3.2798 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 1.1416 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -0.6003 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 -0.3195 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7865 1.3182 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 1.5323 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -0.1120 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 1.1887 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 3.6662 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 4.6216 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 3.4346 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 2.0208 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 0.3968 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 2.3386 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0785 1.1161 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 4.8681 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 4.3743 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1664 3.2045 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 -4.7425 -3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -3.9830 -3.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -5.5381 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 -2.4042 4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 -4.1148 3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 -3.4902 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 -0.9794 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 0.4517 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5896 -1.2136 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2471 -0.6854 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 0.8825 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0892 1.6403 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3203 -0.0668 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8408 0.3995 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
5 32 1 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 33 1 0 0 0 0
9 39 1 0 0 0 0
10 32 2 0 0 0 0
11 39 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 34 1 0 0 0 0
29 33 1 0 0 0 0
29 37 2 0 0 0 0
30 35 1 0 0 0 0
31 36 1 0 0 0 0
32 38 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 40 1 0 0 0 0
38 41 2 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 42 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3S,4R,4aR,5S,7R,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C31H42O11/c1-8-17(2)28(36)38-15-30-24(41-20(5)33)11-18(3)29(7,10-9-22-12-26(35)37-14-22)27(30)23(40-19(4)32)13-25(42-21(6)34)31(30)16-39-31/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23+,24+,25+,27-,29+,30-,31-/m1/s1
4.3 InChlKey
YFBKCESBPAGZCB-OIZLZYFOSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)OC[C@@]12[C@H](C[C@H]([C@]([C@H]1[C@H](C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)C)(C)CCC4=CC(=O)OC4)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
