3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-1.4463 0.3980 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 0.0591 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6695 0.2129 3.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -3.3119 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 -2.4213 -0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7312 1.8321 0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 1.1065 -1.4627 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6669 2.4242 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 1.4048 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 0.0545 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 0.2402 -2.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 3.3305 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 0.3451 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -0.6245 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 1.0504 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 -0.9462 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 -0.0484 2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -1.0142 2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 -2.0965 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 4.6238 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 -0.7263 3.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 -3.2169 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -2.3022 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 -1.2296 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 -0.0999 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 4.9242 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 -1.3381 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 -3.1650 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 0.9317 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 6.2427 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 3.9108 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 0.8275 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 -0.3057 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -3.5378 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 -3.4603 -3.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -4.0741 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 2.2136 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 2.9443 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 1.9326 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 -0.0346 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 0.7477 -3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 -0.6956 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 2.8364 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 3.5982 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 1.2823 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 -1.5428 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 5.3895 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 -1.0364 4.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2492 -4.1788 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 -3.1923 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 -2.8148 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 1.8154 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7012 -0.1369 3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 6.6934 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 6.1069 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 6.9503 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 3.8608 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 4.2053 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 2.8927 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -0.3897 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 -4.4652 -3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 -2.9747 -3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -2.8881 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 -3.2975 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -4.9186 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -4.4529 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 -3.0714 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6081 1.5943 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 53 1 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 67 1 0 0 0 0
6 32 1 0 0 0 0
6 68 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 15 2 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 20 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
17 21 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 26 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 33 1 0 0 0 0
28 34 2 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 2 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C30H32O6/c1-17(2)7-6-13-30(5)14-12-20-23(32)11-10-22(29(20)36-30)28-21(9-8-18(3)4)27(34)26-24(33)15-19(31)16-25(26)35-28/h7-8,10-12,14-16,31-33H,6,9,13H2,1-5H3
4.3 InChlKey
JDZJUEFVZGTGIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(C=CC(=C2O1)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)CC=C(C)C)O)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 |
| 桑白皮 |
Cortex Mori |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
