3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
-2.2624 -2.8206 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 -2.8460 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 0.2167 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -1.6040 0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 1.8718 1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -1.2669 2.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 2.5668 -1.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 4.5572 0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 -3.8938 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 -2.3673 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -2.8875 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 -1.3163 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 -0.7531 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -2.3571 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 -4.4385 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 -1.3253 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 -0.8008 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 -3.9711 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 -5.0204 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 -3.3469 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2862 0.1372 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -0.3429 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 1.4159 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4473 -0.7777 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1736 0.4774 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 2.2361 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 1.7669 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4333 -0.0260 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 0.3693 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 3.5851 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 0.8853 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 3.8275 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 1.9990 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 2.8417 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2115 2.1821 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 3.8961 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8154 3.2365 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 4.0934 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 -1.5580 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 -0.1668 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 -5.2493 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 -4.3885 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 -5.3975 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -4.6556 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -5.8611 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 -4.1130 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9454 -2.9536 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 -2.5089 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 -2.7788 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 0.4450 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5987 0.4013 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 0.2069 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4038 -1.1063 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 0.7184 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8598 -1.6459 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 2.7866 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 0.4733 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 4.5067 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 4.2581 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 2.8868 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 2.3276 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 2.7396 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8276 1.5222 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0629 4.5668 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8879 3.3904 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 4.9151 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 22 1 0 0 0 0
4 55 1 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 24 2 0 0 0 0
7 27 1 0 0 0 0
7 61 1 0 0 0 0
8 30 2 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 64 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
4.3 InChlKey
DEZFNHCVIZBHBI-ZHACJKMWSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=CC=C4)O)O
4.5 lsomeric SMILES
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O
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 |
| 波叶大黄 |
Rheum undulatum Linn |
- |
| 茺蔚子 |
Motherwort Fruit |
Fructus Leonuri |
| 大黄 |
root and rhziome of Sorrel Rhubarb |
Radix et Rhizoma Rhei |
| 大黄茎 |
Rhizoma seu Plantula Rhei palmati |
- |
| 倒扣草 |
Achyranthis Asperae Herba |
- |
| 地瓜子 |
Wayaka Yambean Seed |
Pachyrhizus erosus |
| 番泻叶 |
Sen leaf |
Folium Sene |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 灰叶根 |
Purple Tephrosia Root |
Tephrosia purpurea |
| 鸡血藤根 |
Leatherleaf Millettia Root |
Millettia reticulata |
7. 相关靶点
8. 相关疾病
