3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-0.4427 -1.6983 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 -1.3135 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 2.3482 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 2.0411 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -0.3567 -1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3425 1.8788 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 -1.4964 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4613 0.3535 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 0.5217 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 -0.9340 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -0.7668 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 1.0861 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 -2.8778 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 1.2984 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 0.9260 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 0.0707 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 -1.1464 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 -3.9404 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 0.5357 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 2.1246 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 -4.9509 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7840 3.4632 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 0.3064 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9079 1.2188 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 -5.9795 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -5.1286 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 0.7569 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3893 4.2256 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 4.3254 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 1.6695 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0545 1.4386 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -2.9641 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 -3.0357 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 0.6284 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8026 1.8771 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -1.8519 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 -3.8708 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0135 1.5541 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9205 -0.6211 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 2.6482 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 1.4086 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 -5.8138 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 -6.9839 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 -5.9410 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0539 -4.3534 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -5.1615 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -6.0816 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2062 0.5774 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 3.5550 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2578 4.7987 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 4.9178 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 3.8265 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 5.1321 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 4.7856 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6001 2.1994 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8482 -0.5921 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5134 2.3281 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 15 2 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 31 1 0 0 0 0
6 57 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
24 30 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-8-17-22(28)18(9-6-14(3)4)25-21(23(17)29)24(30)19(12-31-25)16-10-7-15(26)11-20(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3
4.3 InChlKey
VYELCIXMHUBNAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C
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 |
| 塞内加尔刺桐 |
Senegal Coralbean |
Erythrina senegalensis |
7. 相关靶点
8. 相关疾病
