3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 0 0 0 0 0 0999 V2000
2.7018 -0.1015 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 -0.5615 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -4.1500 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 -1.4208 3.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 -4.4032 -1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 -2.1318 -2.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 2.3168 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 2.8503 1.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6455 -1.6783 -2.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 6.1650 -0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7211 -2.1065 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 -1.3304 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 -1.4714 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 -2.2274 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 -3.4981 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -0.9048 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 -0.1596 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -1.0147 2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 -3.6209 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -4.2534 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4505 -1.5321 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 0.2934 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 0.5569 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 0.1582 3.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 -0.2693 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 -0.0583 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 2.0274 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 0.9200 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 -0.2316 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 1.4264 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 1.8247 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 1.2055 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8734 -1.1071 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 2.7792 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 2.6736 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1130 -0.8256 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8084 0.3282 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 -4.3916 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7109 4.1683 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 4.0625 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 -0.5420 3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 4.8099 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9158 -1.3308 -3.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 6.7565 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6714 -1.1456 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -5.3380 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 0.7169 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -0.0229 4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 0.4594 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 2.0999 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 -2.0066 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6966 2.3162 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 2.1165 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 -3.8574 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7749 0.5972 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8044 -3.7180 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3141 -4.2569 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 -5.4258 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 4.7452 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4042 4.4965 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 -0.4431 3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 0.4548 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 -0.9802 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5136 2.8493 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8679 -0.3937 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6956 -1.3136 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1867 -2.1182 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 6.4337 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 6.5809 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 7.8388 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 18 1 0 0 0 0
4 41 1 0 0 0 0
5 19 1 0 0 0 0
5 54 1 0 0 0 0
6 21 2 0 0 0 0
7 32 1 0 0 0 0
7 64 1 0 0 0 0
8 31 2 0 0 0 0
9 36 1 0 0 0 0
9 43 1 0 0 0 0
10 42 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
22 30 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 34 2 0 0 0 0
27 35 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
32 37 1 0 0 0 0
33 36 1 0 0 0 0
33 51 1 0 0 0 0
34 39 1 0 0 0 0
34 52 1 0 0 0 0
35 40 2 0 0 0 0
35 53 1 0 0 0 0
36 37 2 0 0 0 0
37 55 1 0 0 0 0
38 56 1 0 0 0 0
38 57 1 0 0 0 0
38 58 1 0 0 0 0
39 42 2 0 0 0 0
39 59 1 0 0 0 0
40 42 1 0 0 0 0
40 60 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
43 65 1 0 0 0 0
43 66 1 0 0 0 0
43 67 1 0 0 0 0
44 68 1 0 0 0 0
44 69 1 0 0 0 0
44 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C34H26O10/c1-39-19-8-5-17(6-9-19)27-15-24(37)33-25(38)16-29(42-4)31(34(33)44-27)21-11-18(7-10-26(21)41-3)28-14-23(36)32-22(35)12-20(40-2)13-30(32)43-28/h5-16,35,38H,1-4H3
4.3 InChlKey
VXQYICLHHMETFH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
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 |
| 石上柏 |
Selaginella Doederleinii Hieron |
- |
7. 相关靶点
8. 相关疾病
