3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 1 0 0 0 0 0999 V2000
-4.3512 0.4216 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 0.2456 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -0.2800 1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -0.0576 2.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -2.7669 1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -4.3979 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 0.4160 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 5.2137 -1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5719 -2.4432 -2.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 6.1798 0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -2.8121 0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7940 -2.9053 1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1712 -1.8656 0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3500 2.4400 -1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 0.5802 0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5317 -0.3584 1.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7743 2.0929 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9031 -1.8016 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 -1.9855 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7669 -0.8609 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 0.0073 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 -0.2303 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 2.9819 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2809 2.5778 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 -3.2671 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -0.4310 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9415 -1.0159 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 0.0049 -1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8891 -0.4202 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 -0.2076 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 4.3556 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7550 -3.4171 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 3.9515 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4317 -2.2934 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 4.8404 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 -0.6396 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 -1.7661 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 0.3300 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 -0.7761 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 -1.9050 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4999 -0.8085 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 1.4130 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 1.3845 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2505 0.2758 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 -0.7723 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 2.6056 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 1.9402 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 -0.5970 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 -0.1379 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 0.1784 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0508 -0.2029 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 -4.4110 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 4.3164 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 -4.1782 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6469 4.7006 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9072 -1.5638 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 6.3290 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 2.2776 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3347 0.2519 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 -3.5051 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5511 -2.5543 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2925 2.2520 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 18 2 0 0 0 0
6 25 1 0 0 0 0
6 54 1 0 0 0 0
7 36 1 0 0 0 0
7 38 1 0 0 0 0
8 31 1 0 0 0 0
8 55 1 0 0 0 0
9 34 1 0 0 0 0
9 56 1 0 0 0 0
10 35 1 0 0 0 0
10 57 1 0 0 0 0
11 37 1 0 0 0 0
11 60 1 0 0 0 0
12 40 2 0 0 0 0
13 41 1 0 0 0 0
13 61 1 0 0 0 0
14 43 1 0 0 0 0
14 62 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 27 2 0 0 0 0
21 22 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
23 31 1 0 0 0 0
23 46 1 0 0 0 0
24 33 2 0 0 0 0
24 47 1 0 0 0 0
25 32 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 34 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 36 1 0 0 0 0
30 51 1 0 0 0 0
31 35 2 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
36 37 2 0 0 0 0
37 40 1 0 0 0 0
38 39 1 0 0 0 0
38 42 2 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
41 44 1 0 0 0 0
42 43 1 0 0 0 0
42 58 1 0 0 0 0
43 44 2 0 0 0 0
44 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxochromen-2-yl)chromeno[2,3-b][1,4]benzodioxin-12-one
4.2 InChl
InChI=1S/C30H18O14/c31-13-7-17(35)23-21(9-13)41-27(26(38)25(23)37)11-1-4-19-20(5-11)42-29(40)28(39)24-18(36)8-14(32)10-22(24)44-30(29,43-19)12-2-3-15(33)16(34)6-12/h1-10,31-36,38,40H
4.3 InChlKey
UCFHILKWDMUAPS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)OC5(C(=O)C6=C(C=C(C=C6OC5(O2)C7=CC(=C(C=C7)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
