3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
1.7928 -2.4762 0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 -2.8731 1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 -1.5978 -1.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2922 -0.6826 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 4.1244 -0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 2.2526 -2.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9971 -2.4600 -2.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 3.3518 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7181 -0.2615 1.3436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1680 0.6590 0.1250 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2743 -0.8274 1.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4600 -1.6235 1.3697 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7071 0.6145 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -1.5476 1.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2318 -0.8474 -0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8541 0.0449 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 -2.0166 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 -0.7861 0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8606 0.4488 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 2.1196 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 1.2130 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6118 1.4579 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 -2.5368 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 -1.9611 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 0.1051 -0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7511 -1.3494 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 2.7944 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -3.7134 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -2.4140 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 1.2730 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 -1.8617 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 1.3123 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 2.5379 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 2.5984 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 4.9286 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 0.2313 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 -1.2095 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -2.1228 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -1.0294 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 -0.8626 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 0.8251 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 0.5467 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8774 0.7956 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 -0.2258 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 1.3069 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 2.6914 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 2.1739 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8401 2.3038 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.7822 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8926 0.9714 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 2.5306 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 1.1805 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 1.3273 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 0.4864 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -2.1430 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 -1.7852 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -0.5717 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4310 -2.8032 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 -2.5076 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -3.4429 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -4.5589 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 -4.0732 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 -3.2460 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4132 0.5087 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 2.9973 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 3.1091 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 5.9615 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 4.8909 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 4.5915 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 58 1 0 0 0 0
3 15 1 0 0 0 0
3 59 1 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 27 2 0 0 0 0
7 31 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 27 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 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 2-[(1R,6aR,7S,8S,10S,10aS,10bR,11aR)-1-(furan-3-yl)-7,8-dihydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate
4.2 InChl
InChI=1S/C27H34O8/c1-13-15-9-19(29)34-23(14-7-8-33-12-14)26(15,4)11-16-21(13)35-24-20(30)22(31)25(2,3)17(27(16,24)5)10-18(28)32-6/h7-9,12,16-17,20,22-24,30-31H,10-11H2,1-6H3/t16-,17-,20-,22+,23-,24-,26+,27+/m0/s1
4.3 InChlKey
JUAVPAROZHLADF-YRBANECFSA-N
4.4 Canonical SMILES
CC1=C2[C@H](C[C@@]3(C1=CC(=O)O[C@H]3C4=COC=C4)C)[C@@]5([C@H](C([C@@H]([C@@H]([C@@H]5O2)O)O)(C)C)CC(=O)OC)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
