3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
4.1460 1.4510 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 0.5762 -0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 2.6305 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2711 -1.2593 -0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 -4.0572 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 -2.1182 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 1.8842 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 0.4570 0.4499 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3158 -0.1066 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4074 2.2731 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 2.8298 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 -1.1249 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 -0.7558 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -0.2662 0.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6275 0.5074 -0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0780 0.6151 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7531 0.1110 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -1.7248 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 -2.4631 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 2.0042 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 0.9701 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 1.8921 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4169 -1.3078 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 -3.0673 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 2.8505 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 -3.4331 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -0.2201 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 2.3329 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 4.3163 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6477 -0.4879 1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8475 -0.6089 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -4.7002 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 -0.2890 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.5679 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 0.6674 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 3.2528 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4633 1.5549 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4000 2.3262 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4057 3.8644 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9879 2.6072 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 2.7968 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2311 -0.7667 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 0.6377 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 -2.7642 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 1.8732 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3983 2.4586 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -4.4727 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 2.9832 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 -0.8174 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 4.8325 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 4.7758 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 4.4919 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 -1.2117 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4642 0.4257 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5752 -0.9153 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6704 -1.1354 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9300 -0.4114 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -3.9707 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 -5.3137 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 -5.3519 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 49 1 0 0 0 0
5 24 1 0 0 0 0
5 32 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 26 2 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
21 28 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 48 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1-hydroxy-11-methoxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
4.2 InChl
InChI=1S/C26H28O6/c1-12(2)15-11-30-24-13(3)9-17-19(21(24)22(15)27)23(28)20-16(29-6)8-7-14(25(20)31-17)10-18-26(4,5)32-18/h7-9,15,18,22,27H,1,10-11H2,2-6H3/t15-,18+,22-/m1/s1
4.3 InChlKey
DKRRCMVELDIDAI-FXCLAUTBSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@H]5C(O5)(C)C)OC
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
