3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
-3.9599 0.4641 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 2.4547 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 -1.0763 -1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 1.2428 1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 1.4347 2.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 4.1544 2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 -2.7804 -1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5585 -1.2637 -3.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 -0.0494 -4.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.5719 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 0.7046 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 3.2629 0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 4.1220 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4892 -2.8104 -0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 -4.8093 2.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 0.7377 1.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7746 1.8173 1.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8090 3.1608 1.1772 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8348 -0.8896 -0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7701 1.1980 0.5136 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1538 -1.3651 -1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4104 3.5109 0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4104 -0.6893 -2.4709 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2055 -0.8451 -3.3994 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9262 -0.3880 -2.6848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4225 4.7709 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 -0.6609 -3.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 0.9729 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -0.2688 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 2.1130 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6655 1.7897 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 0.4506 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 0.1453 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 -1.4579 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 2.8113 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 1.1862 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 -0.6417 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 -1.0362 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6318 -1.3748 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8337 2.5254 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 -2.4857 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 -1.5562 2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0602 -1.2042 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8330 -0.9786 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 -3.6119 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -2.6823 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 -3.7102 2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -5.8223 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 -0.1536 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 1.9233 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 3.1219 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 -1.5449 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 0.4951 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 -1.1663 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 3.6936 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6282 0.3759 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -1.8876 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 0.6924 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 5.6400 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 4.9846 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0647 4.6376 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 -1.7333 -3.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -0.3431 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7083 -0.1324 -4.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 0.5727 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 4.2175 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 -3.1795 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3056 -1.1581 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 0.8815 -4.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 -2.0483 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5160 3.3026 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 -2.4213 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 -0.7696 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9559 -1.7936 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2627 -0.1550 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2682 -1.5616 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7256 -1.5667 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5985 -1.1767 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0768 0.0843 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 4.2188 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -4.3714 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -2.7539 4.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3341 -3.2319 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 -6.6210 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 -5.4513 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -6.2647 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 65 1 0 0 0 0
6 18 1 0 0 0 0
6 66 1 0 0 0 0
7 21 1 0 0 0 0
7 67 1 0 0 0 0
8 23 1 0 0 0 0
8 68 1 0 0 0 0
9 24 1 0 0 0 0
9 69 1 0 0 0 0
10 29 1 0 0 0 0
10 32 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 30 2 0 0 0 0
13 35 1 0 0 0 0
13 80 1 0 0 0 0
14 39 1 0 0 0 0
14 83 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
33 36 2 0 0 0 0
33 38 1 0 0 0 0
34 41 2 0 0 0 0
34 42 1 0 0 0 0
35 40 2 0 0 0 0
36 40 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 70 1 0 0 0 0
39 43 1 0 0 0 0
39 44 1 0 0 0 0
40 71 1 0 0 0 0
41 45 1 0 0 0 0
41 72 1 0 0 0 0
42 46 2 0 0 0 0
42 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
45 47 2 0 0 0 0
45 81 1 0 0 0 0
46 47 1 0 0 0 0
46 82 1 0 0 0 0
48 84 1 0 0 0 0
48 85 1 0 0 0 0
48 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-8-(2-hydroxypropan-2-yl)-2-(4-methoxyphenyl)furo[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C33H38O15/c1-12-21(35)24(38)26(40)31(43-12)48-30-25(39)22(36)13(2)44-32(30)47-29-23(37)20-17(34)11-18-16(10-19(45-18)33(3,4)41)28(20)46-27(29)14-6-8-15(42-5)9-7-14/h6-13,21-22,24-26,30-32,34-36,38-41H,1-5H3/t12-,13-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
4.3 InChlKey
HZYVKPMTUKWUOG-CYDBVHSLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC5=C4C=C(O5)C(C)(C)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC5=C4C=C(O5)C(C)(C)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
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
