3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.9008 -0.3063 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 -0.4804 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 3.1652 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 4.4508 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 1.8837 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -5.0866 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 0.8487 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 0.8236 -0.6196 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4488 -0.2523 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 2.0782 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 0.8574 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 -1.5165 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 2.1304 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 0.7828 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 -1.5650 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 1.4287 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8346 3.2325 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -0.5234 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 1.9334 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6064 -2.6904 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 3.1557 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -2.7634 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5964 2.0798 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -3.8844 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 -3.9215 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 -1.2920 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3555 2.6628 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 2.2766 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -2.6277 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -3.3304 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -3.5499 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 1.3939 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 1.2921 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -0.3751 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 -1.1089 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -2.6970 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 4.0502 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 -2.7924 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 -4.7800 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -0.6840 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 2.5109 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4926 3.7402 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3397 2.1918 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3207 1.9995 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 3.3298 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 1.6744 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 4.3854 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 0.9922 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 -2.6190 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5937 -3.9426 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -3.9783 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 -3.0678 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -4.0119 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4611 -4.3503 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 -5.7844 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 48 1 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 22 1 0 0 0 0
16 23 2 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
18 26 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
26 29 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
4.2 InChl
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3
4.3 InChlKey
SYFDWXWLRGHYAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)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 |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 木通 |
Akebia, Clematis stem |
Caulis Aristolochiae seu Clematis |
| 桑白皮 |
Cortex Mori |
- |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
