3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
1.5783 3.0120 -1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 0.5982 -2.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 -0.3982 -1.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 -2.2602 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -2.9328 -1.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 4.1937 2.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -5.0436 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 0.9892 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 4.1359 1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 2.7090 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -1.3577 3.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -2.2925 -1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 0.1877 -0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1650 0.6566 -1.8250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6617 2.1092 -1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2039 1.2478 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 -1.2202 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 2.5700 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 2.2699 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -2.2866 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.9562 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2957 -1.4367 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 3.5527 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 3.1375 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 1.5498 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 -3.5694 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 1.9405 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0634 -2.0926 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 -2.7195 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 3.2368 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 -3.7858 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 1.6974 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 3.2850 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 2.5649 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -1.8004 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -2.1061 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.6268 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 -1.7962 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 -2.2737 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -1.6515 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7207 -2.1300 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 -1.8195 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 0.1880 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4580 -0.0303 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 2.4467 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -0.0457 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 0.8442 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 4.5705 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 3.7165 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 0.8833 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -4.4033 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 1.6863 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -1.6820 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 -0.7399 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 -3.8783 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 5.0315 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 -5.6515 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 0.4324 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 4.5452 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 -2.5138 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -1.4100 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2720 2.1304 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0966 -1.7066 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 -2.5000 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 47 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 29 1 0 0 0 0
5 55 1 0 0 0 0
6 30 1 0 0 0 0
6 56 1 0 0 0 0
7 31 1 0 0 0 0
7 57 1 0 0 0 0
8 32 1 0 0 0 0
8 58 1 0 0 0 0
9 33 1 0 0 0 0
9 59 1 0 0 0 0
10 34 1 0 0 0 0
10 62 1 0 0 0 0
11 37 2 0 0 0 0
12 41 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 27 2 0 0 0 0
21 46 1 0 0 0 0
22 29 1 0 0 0 0
23 30 2 0 0 0 0
23 48 1 0 0 0 0
24 33 1 0 0 0 0
24 49 1 0 0 0 0
25 32 2 0 0 0 0
25 50 1 0 0 0 0
26 31 1 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 35 2 0 0 0 0
29 31 2 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
35 37 1 0 0 0 0
35 53 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
38 40 1 0 0 0 0
39 41 2 0 0 0 0
39 60 1 0 0 0 0
40 42 2 0 0 0 0
40 61 1 0 0 0 0
41 42 1 0 0 0 0
42 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-7-hydroxychromen-4-one
4.2 InChl
InChI=1S/C30H22O12/c31-12-1-3-14-17(33)10-23(41-21(14)7-12)16-9-20(36)27(38)28(39)25(16)24-15-4-2-13(32)8-22(15)42-30(29(24)40)11-5-18(34)26(37)19(35)6-11/h1-10,24,29-32,34-40H/t24-,29+,30-/m1/s1
4.3 InChlKey
XTNZJKQIMOETMQ-NRSKXHDUSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1O)O[C@@H]([C@H]([C@H]2C3=C(C(=C(C=C3C4=CC(=O)C5=C(O4)C=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)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
