3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-1.1179 1.4247 -1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 -3.1070 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 -0.8808 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3808 -0.2712 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0289 0.2626 0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0896 -0.6232 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 0.2883 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 -0.9128 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0916 0.2958 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 -2.0509 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 -0.8769 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 2.2799 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3015 0.6631 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 2.0911 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 -2.0880 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 0.9685 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 2.2566 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 -1.6840 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2801 -1.2126 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 -1.3147 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 2.4325 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8950 1.5050 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 -2.6510 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 1.4526 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1835 1.4885 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 0.2639 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 2.9274 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 2.8074 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 1.4151 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -2.9942 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 0.2576 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 1.8667 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 3.2355 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 -2.0199 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1552 -2.5595 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 -1.3088 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9228 -2.0999 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7827 -0.5001 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -1.4957 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 -0.7093 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 2.8856 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 2.4248 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 -3.3829 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 0.3634 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 1.8103 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 1.6946 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7862 2.3876 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2659 0.0688 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 48 1 0 0 0 0
5 26 2 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 21 2 0 0 0 0
14 24 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H22O5/c1-14(5-4-10-21(2,3)23)8-11-25-20-15-6-7-19(22)26-18(15)13-17-16(20)9-12-24-17/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+
4.3 InChlKey
WIEGIEBFVOUTDV-OVXNXNIRSA-N
4.4 Canonical SMILES
CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CC=CC(C)(C)O
4.5 lsomeric SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C/C=C/C(C)(C)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 |
| 宽叶羌活 |
Forbes Notopterygium |
Notopterygium forbesii [Syn. Notopterygium franche |
| 马鞭草 |
European Verbe Herb |
Herba Verbae |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
7. 相关靶点
8. 相关疾病
