3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
5.4017 -0.5515 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 2.3354 -1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -2.3402 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 0.8646 1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1823 -2.6305 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 -1.0720 2.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -4.3082 0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 2.7454 1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 3.6790 -0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 0.3678 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 1.7988 0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9906 1.8290 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 0.6840 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9523 -0.9406 -0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1955 -0.3071 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -0.4214 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 -0.3465 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9519 -0.1748 1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 0.3328 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 0.7066 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 -0.9350 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3991 -1.4707 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 -1.4332 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4852 -0.4203 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8962 -2.1902 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.2741 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -3.0936 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7757 0.9497 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 0.7429 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5522 2.0940 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 1.8872 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8117 2.5627 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 1.4870 2.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 -2.7052 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 2.4664 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 2.7759 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 1.7499 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 0.7372 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 -0.8210 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3790 -1.1824 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 -0.2703 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 0.4705 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9555 -0.6802 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1488 1.0088 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6767 0.6110 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 1.5644 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 -2.3252 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -2.2596 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4292 3.2580 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 0.5814 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 0.2269 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 2.2412 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 2.5074 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 1.5293 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9678 0.9447 3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7793 -3.0923 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 -1.7184 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2013 -3.3937 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 2.2806 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6416 3.8523 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 33 1 0 0 0 0
5 25 1 0 0 0 0
5 34 1 0 0 0 0
6 24 2 0 0 0 0
7 27 2 0 0 0 0
8 30 1 0 0 0 0
8 59 1 0 0 0 0
9 32 1 0 0 0 0
9 60 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 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 46 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
4.2 InChl
InChI=1S/C25H26O9/c1-24(2)19(28)11-15-9-13(5-8-18(15)33-24)12-25(23(30)32-4)20(21(31-3)22(29)34-25)14-6-7-16(26)17(27)10-14/h5-10,19,26-28H,11-12H2,1-4H3/t19-,25-/m0/s1
4.3 InChlKey
PEXJZXSXIVOXLY-DFBJGRDBSA-N
4.4 Canonical SMILES
CC1([C@H](CC2=C(O1)C=CC(=C2)C[C@]3(C(=C(C(=O)O3)OC)C4=CC(=C(C=C4)O)O)C(=O)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
