3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-5.5053 0.7729 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 -2.1237 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 2.7351 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 2.4588 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -0.7151 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 0.6980 0.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0141 -0.7301 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 1.7744 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 0.4619 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 1.8114 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 -1.6851 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 -1.1898 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 0.3691 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 -1.9725 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 -0.9019 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 -2.0612 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 1.5975 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.9463 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 0.1171 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 1.4474 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 -0.4254 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 -1.7951 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 0.3025 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 0.9065 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 2.7539 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 1.6033 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 2.2926 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 2.4400 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7165 -1.4645 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -1.6086 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 -2.7335 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -0.5406 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 -2.2014 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -1.2264 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -2.9039 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5028 -3.0451 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6434 0.8658 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9335 -2.6323 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5526 -0.3846 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7696 0.9308 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7934 0.9459 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m1/s1
4.3 InChlKey
PTDUBPDLRWKSBQ-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H](C4(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 |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 川山橙 |
Hemsley Melodinus |
Melodinus hemsleyanus |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
