3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.9207 0.8633 0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 1.7347 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 -2.2626 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 -2.8438 0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 -3.1967 0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 0.6054 -2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 -0.0476 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8715 -1.3597 0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6054 -1.0387 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 1.3331 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 0.3301 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5170 -1.9858 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.5948 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 0.7757 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -1.5058 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 0.6550 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 1.2373 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 -0.1544 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 -1.0629 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 1.9930 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6035 1.9146 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 0.9454 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 1.0101 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3411 1.5920 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 -2.5415 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 1.6567 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 1.9477 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 -0.2094 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 -1.2264 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 2.3059 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 -0.4948 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6059 -2.1153 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8609 1.8066 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6194 3.0775 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 1.6230 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 1.7247 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 1.4877 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4383 2.9977 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0077 0.8037 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -2.9988 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 1.8250 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -1.8956 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 -3.5659 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -2.4773 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 1.9362 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6593 2.4518 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 0.8835 -2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 12 2 0 0 0 0
6 22 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
16 22 1 0 0 0 0
16 23 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,8R)-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C21H20O6/c1-21(2)9-8-12-14(27-21)10-15-16(17(12)23)18(24)20(25-3)19(26-15)11-6-4-5-7-13(11)22/h4-10,19-20,22-23H,1-3H3/t19-,20+/m1/s1
4.3 InChlKey
SHVNMDGYHQHAIC-UXHICEINSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H](C3=O)OC)C4=CC=CC=C4O)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
