3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-5.9334 0.8666 0.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -2.8177 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 1.4610 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 1.1271 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5695 -2.3988 -0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8804 0.8603 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 -0.0873 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 0.4075 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3735 0.3140 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 -0.4913 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0745 0.0210 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3222 2.3157 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 -0.1316 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -0.5370 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 -0.9657 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 -0.6484 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 0.4519 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 0.0028 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4621 -0.0529 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1835 -0.4556 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -2.0051 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 0.1314 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3785 0.3686 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 -1.8132 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 -2.2472 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2316 -2.5898 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 0.9920 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 2.1653 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3423 2.7292 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8512 3.0270 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0605 0.2864 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7718 -1.0162 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4712 0.4027 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8870 0.0136 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1013 2.4103 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7065 2.7359 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4737 2.9452 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 -0.5177 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -0.9232 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 0.8360 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 0.0456 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 -0.2401 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 1.1169 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 -2.9985 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 -3.6473 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 0.4059 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 1.9331 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2646 -1.7437 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1910 2.0764 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4208 2.8455 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9129 3.7073 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 2.5052 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1769 3.8873 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 3.4048 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 47 1 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
9 13 2 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 25 2 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3
4.3 InChlKey
CUDNUXBRPAPDBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C=C4)(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 |
| 攀援鱼藤 |
Climbing Jewelvine |
Derris scandens |
7. 相关靶点
8. 相关疾病
