3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-2.1498 -1.0173 -1.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8650 1.5559 -0.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4065 -2.8480 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 3.6222 0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 2.6356 -1.7063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 -0.8043 1.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -1.5029 -1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 4.2036 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 3.6352 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -4.0422 -1.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 0.0929 0.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0365 -1.2833 0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2684 0.5771 0.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8927 -0.4719 0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4621 -1.8232 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 1.1416 0.6414 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9058 -2.3226 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 -1.8598 -0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2208 1.9907 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -0.6845 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -0.0011 -0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1051 0.6210 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 -0.0267 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 2.4317 -0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5043 1.4205 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -2.9704 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 -2.4184 1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -0.8608 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 1.9759 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3092 3.3847 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 2.8329 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -3.8880 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 3.1265 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 -4.8409 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -1.5819 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 0.6557 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -0.5720 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 2.0086 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 -3.2570 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -2.6020 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 -1.7825 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 2.7295 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4936 2.0096 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 -1.0108 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 -0.4751 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 -0.0663 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 1.3638 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 0.4889 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 -0.1654 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 0.8904 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -0.8426 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 -3.3136 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 -2.6534 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 -3.8407 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 -2.8929 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 -1.6789 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -3.1939 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 -1.8582 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 1.5263 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 3.0117 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 2.4432 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 3.0309 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 4.1516 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5406 -4.3555 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 -5.7142 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -5.1790 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -1.4293 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 -1.2518 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -2.6442 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 58 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 24 1 0 0 0 0
5 60 1 0 0 0 0
6 28 1 0 0 0 0
6 35 1 0 0 0 0
7 28 2 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 28 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
25 29 2 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,6S,6aR,7S,10aR,11aS,11bS)-1,6-diacetyloxy-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
4.2 InChl
InChI=1S/C25H34O10/c1-12(26)33-16-11-25(31)22(3,4)8-7-17(34-13(2)27)23(25,5)15-10-24(30)14(9-18(28)35-24)20(19(15)16)21(29)32-6/h9,15-17,19-20,30-31H,7-8,10-11H2,1-6H3/t15-,16-,17-,19-,20+,23-,24+,25+/m0/s1
4.3 InChlKey
RQEZCEFFMHSION-PMYJFBFISA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3CC4(C(=CC(=O)O4)C(C3C(C2)OC(=O)C)C(=O)OC)O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@@]4(C(=CC(=O)O4)[C@H]([C@@H]3[C@H](C2)OC(=O)C)C(=O)OC)O)C)O)(C)C
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
