3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
3.4132 -0.3133 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -1.7681 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -0.5227 3.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 -3.5161 -0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7144 -1.6989 -2.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 1.6004 -1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 0.3337 -3.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 -2.9383 2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8061 -0.5168 3.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 0.8047 4.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 0.6709 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 4.8651 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 4.2710 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 2.5555 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5130 -2.8761 -1.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3189 -3.4674 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -1.7304 -0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0183 -2.1004 -0.7168 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3198 -1.5524 -2.1123 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9654 -0.0706 -2.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5595 0.1982 -1.6784 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2956 -2.1544 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -1.7034 2.8754 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2672 -1.7792 3.1939 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4488 -0.5196 2.7033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2457 0.7303 3.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7423 0.6886 2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 1.9914 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 1.1447 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9061 3.2366 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 1.5458 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 2.7893 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 3.6401 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 3.1889 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 1.0363 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 2.2092 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 0.0083 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4843 -1.2602 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 0.3049 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 -2.2319 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6869 -0.6667 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5577 -1.9352 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6064 -2.4916 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -2.2063 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 -1.7080 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 -2.1337 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6997 0.5409 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 -0.3083 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 -1.6589 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -3.2389 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2512 -2.5697 3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1135 -1.8801 4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -0.5066 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2108 1.6321 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 0.7853 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 1.5132 3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 -3.8768 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2083 -1.2039 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 -0.2006 -4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 -3.7100 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 0.2900 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 1.6297 4.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 0.1777 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 3.8923 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 5.0332 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 -1.4942 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 1.2853 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 3.4460 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5132 -0.3662 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -3.4905 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2751 -2.2465 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1942 -1.6860 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2687 -3.3597 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 19 1 0 0 0 0
5 58 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 59 1 0 0 0 0
8 24 1 0 0 0 0
8 60 1 0 0 0 0
9 25 1 0 0 0 0
9 61 1 0 0 0 0
10 26 1 0 0 0 0
10 62 1 0 0 0 0
11 31 1 0 0 0 0
11 35 1 0 0 0 0
12 33 1 0 0 0 0
12 65 1 0 0 0 0
13 34 2 0 0 0 0
14 36 1 0 0 0 0
14 68 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 40 1 0 0 0 0
16 70 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
39 67 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 69 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-38-14-3-2-9(4-11(14)28)25-22(35)20(33)17-12(29)5-10(6-15(17)42-25)41-27-24(37)21(34)19(32)16(43-27)8-40-26-23(36)18(31)13(30)7-39-26/h2-6,13,16,18-19,21,23-24,26-32,34-37H,7-8H2,1H3/t13-,16+,18-,19+,21-,23+,24+,26+,27+/m0/s1
4.3 InChlKey
QBWZGCGJFJZSIH-IHDBIPSSSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)O)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
