3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
3.3530 1.7859 1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 -0.8567 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1124 0.0739 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5562 -1.2559 1.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7521 0.0262 -0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 -1.4425 1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7684 0.4253 1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 0.8486 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8102 0.6795 -0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1437 1.9431 -0.7268 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1525 2.5217 0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0940 1.4526 1.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8767 -0.5963 -0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8767 -0.0167 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 2.7295 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 1.4795 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 -1.3152 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 -1.3834 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 1.7489 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 3.0231 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 3.8298 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 0.4294 -0.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2629 -0.6489 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 0.3396 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 0.0098 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 0.5300 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4745 0.1089 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 -1.7002 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7719 0.3313 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 -3.0029 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 -3.4391 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -3.6678 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -4.9910 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 -0.0398 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 1.8174 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 0.7086 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 -1.1971 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 -0.1747 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 0.6032 -2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 3.5337 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 3.0863 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 2.3503 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 1.1093 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -2.3378 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 -0.8417 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6387 -1.8169 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 -2.0641 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.6946 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 1.2975 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 2.0555 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 3.6919 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 2.5960 -2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 3.6760 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 4.6449 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 4.1499 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 3.7107 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 0.6719 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 2.0746 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 0.7552 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 -0.9861 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 0.7809 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0438 0.7146 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8933 -0.9018 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 0.5712 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2218 -3.8657 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 -2.6163 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5267 -4.1944 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -3.2338 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 -5.5000 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 -4.8578 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -5.6531 1.6152 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 22 1 0 0 0 0
2 28 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
4.2 InChl
InChI=1S/C26H38O7/c1-7-15(2)23(29)33-19(17-12-22(28)32-14-17)13-25(4)16(3)11-21(27)26(5)18(24(30)31-6)9-8-10-20(25)26/h7,12,16,18-21,27H,8-11,13-14H2,1-6H3/b15-7+/t16-,18+,19+,20-,21+,25+,26+/m1/s1
4.3 InChlKey
AFQBCSWDXFXRCM-QDFYJPOHSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@H]2C(=O)OC)C)O)C)C)C3=CC(=O)OC3
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
