3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
1.3702 0.8976 1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3703 0.8973 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -1.9973 0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 -1.9979 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 -3.9348 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 -3.9346 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2664 0.0414 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2664 0.0407 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -3.9300 3.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -3.9298 -3.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.2338 4.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 -2.2338 -4.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 2.5175 -0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 2.5167 0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 5.4335 -0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 5.4333 0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -0.4406 0.7513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7813 -0.4409 -0.7513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8191 -1.3856 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 -1.3857 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 -2.2386 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 -2.2386 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -0.6924 1.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2292 -0.6929 -1.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1233 0.3009 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 0.3003 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 -3.0933 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 -3.0931 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 -1.3873 2.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 -1.3874 -2.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 1.6424 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 1.6420 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 1.8667 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 1.8664 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 -3.0950 2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 -3.0949 -2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 -2.2420 3.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 -2.2419 -3.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 2.6832 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 2.6827 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 3.1463 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 3.1461 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 4.1882 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 4.1879 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 3.9558 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7823 3.9552 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -0.5406 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 -0.5409 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -0.5637 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 -0.5642 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 -0.7161 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 -0.7162 -3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 -2.1436 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -2.1443 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 3.3411 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 3.3411 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 4.7713 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3910 4.7706 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2421 -4.4428 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 -4.4425 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 -3.7916 4.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6636 -3.7914 -4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -1.5830 5.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 -1.5830 -5.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 1.5987 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 1.5978 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 5.4266 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 5.4265 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 33 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 27 1 0 0 0 0
5 59 1 0 0 0 0
6 28 1 0 0 0 0
6 60 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 35 1 0 0 0 0
9 61 1 0 0 0 0
10 36 1 0 0 0 0
10 62 1 0 0 0 0
11 37 1 0 0 0 0
11 63 1 0 0 0 0
12 38 1 0 0 0 0
12 64 1 0 0 0 0
13 39 1 0 0 0 0
13 65 1 0 0 0 0
14 40 1 0 0 0 0
14 66 1 0 0 0 0
15 43 1 0 0 0 0
15 67 1 0 0 0 0
16 44 1 0 0 0 0
16 68 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 29 2 0 0 0 0
20 22 1 0 0 0 0
20 30 2 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 35 1 0 0 0 0
28 36 1 0 0 0 0
29 37 1 0 0 0 0
29 51 1 0 0 0 0
30 38 1 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 39 2 0 0 0 0
32 34 1 0 0 0 0
32 40 2 0 0 0 0
33 41 2 0 0 0 0
34 42 2 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
39 45 1 0 0 0 0
40 46 1 0 0 0 0
41 43 1 0 0 0 0
41 55 1 0 0 0 0
42 44 1 0 0 0 0
42 56 1 0 0 0 0
43 45 2 0 0 0 0
44 46 2 0 0 0 0
45 57 1 0 0 0 0
46 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]phenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O16/c31-7-1-11(33)19-15(3-7)45-29(27(43)25(19)41)9-5-13(35)21(37)23(39)17(9)18-10(6-14(36)22(38)24(18)40)30-28(44)26(42)20-12(34)2-8(32)4-16(20)46-30/h1-6,27-40,43-44H/t27-,28-,29+,30+/m0/s1
4.3 InChlKey
AULZIDZAMMOASF-VZNYXHRGSA-N
4.4 Canonical SMILES
C1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O)O)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
