3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-2.8602 1.9117 -1.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 2.1761 -0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 3.7455 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 -1.0038 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 1.1113 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -3.8070 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 0.0274 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 2.6248 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 -1.2873 -2.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 1.7819 3.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9094 -3.1290 -3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 3.0745 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3960 1.0296 -0.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9157 0.8723 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1269 2.6164 -0.1090 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6175 -0.2877 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 3.9889 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 3.7940 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 1.9275 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5498 0.0440 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 0.2325 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 -1.7992 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 0.9526 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -3.1354 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -1.3264 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 1.8504 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 -0.0970 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 -3.9788 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 -2.1232 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 1.6640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 -0.2330 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 -3.4658 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 0.6372 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 2.9967 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -5.2349 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6199 -1.0567 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 -1.5349 2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -5.0766 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 3.4265 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 -2.0475 -2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -0.2557 3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 0.6089 2.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 -2.2147 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 1.3894 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 1.9541 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9350 -0.9216 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5573 -0.1118 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 3.4637 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 4.8816 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 4.3148 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 3.2614 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 4.7354 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 4.0849 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 1.3069 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 2.6933 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6440 0.0838 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2593 -1.0096 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 0.4507 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -0.8152 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 0.7848 -3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 0.2704 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4620 2.0812 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 3.4053 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 -4.1045 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9283 0.5246 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1073 3.4551 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -6.1432 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -0.9777 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 -2.1509 3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 -5.7371 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 4.2438 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 -2.7678 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 0.1870 4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 62 1 0 0 0 0
3 15 1 0 0 0 0
3 63 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 38 1 0 0 0 0
7 25 1 0 0 0 0
7 42 1 0 0 0 0
8 30 1 0 0 0 0
8 39 1 0 0 0 0
9 31 1 0 0 0 0
9 43 1 0 0 0 0
10 42 2 0 0 0 0
11 43 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 34 1 0 0 0 0
27 31 1 0 0 0 0
27 36 1 0 0 0 0
28 32 1 0 0 0 0
28 35 1 0 0 0 0
29 32 2 0 0 0 0
29 37 1 0 0 0 0
30 33 1 0 0 0 0
31 33 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 39 2 0 0 0 0
34 66 1 0 0 0 0
35 38 2 0 0 0 0
35 67 1 0 0 0 0
36 40 2 0 0 0 0
36 68 1 0 0 0 0
37 41 2 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
40 43 1 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-3-hydroxy-2-[(3R)-3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C32H30O11/c1-31(2,36)24(16-40-30-27-18(9-11-38-27)13-17-5-7-26(35)42-28(17)30)43-32(3,4)23(33)15-39-29-19-6-8-25(34)41-22(19)14-21-20(29)10-12-37-21/h5-14,23-24,33,36H,15-16H2,1-4H3/t23-,24-/m1/s1
4.3 InChlKey
IIVLKXAGPYYIDA-DNQXCXABSA-N
4.4 Canonical SMILES
CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O[C@H](COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)C(C)(C)O
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
