3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-2.8762 1.0420 0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 -1.1589 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7152 2.4598 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 4.1263 -0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 -0.3753 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -3.5629 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 2.5673 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 -3.0188 -2.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 -4.1112 -1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7360 3.9260 -0.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 1.9472 -0.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4133 2.9114 0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2480 0.5496 0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1017 2.3026 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8788 0.0810 -0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9069 3.1966 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -2.7486 1.4705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8004 -2.8372 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2112 -2.5522 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -1.3255 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 -1.7359 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -2.9123 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 -1.9728 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -1.3139 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -2.0862 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -2.6782 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 -3.5716 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 0.0861 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 0.6160 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 0.8216 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 1.9113 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 2.1170 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3314 2.6619 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4479 4.6380 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 1.9112 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3316 3.1554 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 0.5299 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 2.1480 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -0.0723 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 3.3418 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 4.1754 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8994 -3.1832 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 -3.8538 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 -2.1452 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6548 -0.7291 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -0.8381 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5011 2.4868 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 4.4768 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0976 -0.0530 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 -1.7015 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 -1.7793 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 -1.9175 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 -1.9216 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6686 1.6968 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6677 0.0403 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 0.4057 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 -2.7725 -3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 2.3307 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1551 2.6443 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 4.1490 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 4.8053 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6921 5.6236 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 47 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 13 1 0 0 0 0
5 49 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 16 1 0 0 0 0
7 54 1 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 27 2 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
25 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18+,20+,21-,22+,24+/m0/s1
4.3 InChlKey
GTNBYGORCDLAFG-KAJSMZSISA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O2
4.5 lsomeric SMILES
COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O2
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
