3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-1.6094 1.9941 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 0.1574 1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 4.8651 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1851 4.0717 0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7736 2.6059 1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 2.7973 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 -2.6399 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 0.6739 2.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 4.0652 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 0.0799 2.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 -3.8658 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -3.1613 0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5285 -3.3867 -2.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0336 -1.8464 -1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 3.9623 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1518 3.1808 -0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6728 3.0036 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9962 2.0517 0.6986 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7890 1.1881 0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3363 3.7388 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5843 -0.6667 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6855 -1.7727 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2674 -0.3200 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 -1.2368 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 3.0846 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 -2.3538 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -2.1965 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 -0.9964 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 -3.2397 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 -2.4824 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -2.3108 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 1.9976 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 -1.8835 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -3.0032 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2617 -2.8823 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 -2.7111 -2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3600 -2.9967 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 2.0527 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1407 1.0307 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9824 0.1490 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2711 0.9453 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -0.8178 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2431 -0.0218 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0848 -0.9035 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 4.5680 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4516 2.7709 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 2.5042 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 1.4536 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 0.7344 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 4.2363 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 4.4923 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 4.3421 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9991 3.5490 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8754 2.9766 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -4.1125 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 -2.4031 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 -2.0886 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4588 1.1778 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 -1.6967 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3190 -2.7954 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 2.8878 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6340 0.6414 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 -3.5447 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 -3.0273 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4098 -3.4097 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 0.1904 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4102 1.6230 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 -1.4967 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1212 -0.0839 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7620 -2.3687 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 16 1 0 0 0 0
4 53 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 23 2 0 0 0 0
9 25 2 0 0 0 0
10 28 1 0 0 0 0
10 62 1 0 0 0 0
11 34 1 0 0 0 0
11 63 1 0 0 0 0
12 35 1 0 0 0 0
12 64 1 0 0 0 0
13 37 1 0 0 0 0
13 65 1 0 0 0 0
14 44 1 0 0 0 0
14 70 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 32 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 55 1 0 0 0 0
30 35 1 0 0 0 0
30 56 1 0 0 0 0
31 36 2 0 0 0 0
31 57 1 0 0 0 0
32 38 2 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
33 59 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 60 1 0 0 0 0
38 39 1 0 0 0 0
38 61 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 66 1 0 0 0 0
41 43 2 0 0 0 0
41 67 1 0 0 0 0
42 44 2 0 0 0 0
42 68 1 0 0 0 0
43 44 1 0 0 0 0
43 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+
4.3 InChlKey
NBAZENYUDPJQIH-FPYGCLRLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)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
