3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-1.3626 -0.8417 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 -2.9294 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 1.7679 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1076 0.1974 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -1.5350 -1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 4.0140 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 -0.5828 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 -1.3740 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 -1.5939 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 1.0004 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 0.7174 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -0.0491 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 -1.0330 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 -1.3022 -0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8980 -2.6607 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 2.3892 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -3.5664 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 -0.1651 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 3.3719 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 3.1018 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 1.1898 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 0.2451 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 -0.3616 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 -1.8908 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 -0.1611 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 -2.2238 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 -2.8988 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 2.6298 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 -4.6440 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 4.4087 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8504 1.9120 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 1.1281 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 1.5943 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -1.7465 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7027 0.5223 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1323 0.9924 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -0.7378 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 -1.3354 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3038 0.4471 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 20 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3
4.3 InChlKey
UBAMGTKSOKGECF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
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 |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 杭白芷 |
Taiwan Angelica Equivalent plant: Angelica dahuric |
Angelica taiwaniana |
| 苦杏仁 |
bitter Apricot seed |
Semen armeniacae amarum |
| 密蒙花 |
flower of Pale Butterflybush |
Flos Buddlejae |
7. 相关靶点
8. 相关疾病
