3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-3.5684 -0.5128 -0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 0.5488 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 3.6322 -1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1620 -3.7644 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -2.5704 1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5784 -1.1942 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 5.6066 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -1.8324 2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -5.1318 -0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9561 -0.6761 -2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 1.8553 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 0.5228 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -2.0953 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -1.7921 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 0.4475 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 -1.0194 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 1.2820 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -0.1845 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 2.1234 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 3.3781 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8026 0.3577 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3728 -1.0005 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 -0.3154 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -1.1222 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 2.8622 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -3.4173 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 2.8460 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 1.8048 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 1.5529 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0882 -1.7425 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -2.8123 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 4.3730 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7717 -0.0677 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 2.5937 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 2.3420 -1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 4.1048 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -4.1341 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 -4.4357 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9539 -0.7885 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1115 -1.6240 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 1.3669 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5091 1.1698 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 -0.4023 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 2.6700 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 1.6403 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 1.1535 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0580 -2.5799 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 0.5826 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 3.0046 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7355 2.5462 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 4.8663 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2389 -5.4686 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0328 -2.1862 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2483 -4.7277 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5167 -2.5742 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6464 6.1602 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 -5.9809 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6981 -1.2423 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
4 54 1 0 0 0 0
5 30 1 0 0 0 0
5 55 1 0 0 0 0
6 22 2 0 0 0 0
7 32 1 0 0 0 0
7 56 1 0 0 0 0
8 24 2 0 0 0 0
9 37 1 0 0 0 0
9 57 1 0 0 0 0
10 39 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 19 2 0 0 0 0
11 27 1 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 26 2 0 0 0 0
14 31 2 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
16 30 2 0 0 0 0
17 28 2 0 0 0 0
17 29 1 0 0 0 0
18 33 2 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 32 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 34 2 0 0 0 0
25 35 1 0 0 0 0
26 38 1 0 0 0 0
27 36 2 0 0 0 0
27 44 1 0 0 0 0
28 34 1 0 0 0 0
28 45 1 0 0 0 0
29 35 2 0 0 0 0
29 46 1 0 0 0 0
30 40 1 0 0 0 0
31 37 1 0 0 0 0
31 47 1 0 0 0 0
32 36 1 0 0 0 0
33 39 1 0 0 0 0
33 48 1 0 0 0 0
34 49 1 0 0 0 0
35 50 1 0 0 0 0
36 51 1 0 0 0 0
37 38 2 0 0 0 0
38 52 1 0 0 0 0
39 40 2 0 0 0 0
40 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
4.3 InChlKey
NNPGECDACGBKDH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 金银花 |
Honeysuckle Flower |
Flos Lonicerae |
7. 相关靶点
8. 相关疾病
