3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.9635 0.6186 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 -2.2197 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -2.3122 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 1.2597 0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7123 1.7480 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 0.7159 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 -0.0702 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -0.6657 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 1.0749 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -1.1150 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -1.6414 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 1.1736 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 0.0749 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -1.2868 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 2.2996 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -3.1140 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8093 1.9664 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9511 3.6764 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 -2.1828 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 1.9977 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 2.0065 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 2.6624 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 -0.4716 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 0.0768 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 0.4463 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 2.1472 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 0.8797 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 -3.3858 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -3.7356 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 -3.4247 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 2.5400 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 3.9348 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 4.4046 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 3.7960 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 -1.4805 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7112 -1.9173 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 -3.1810 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R)-4-methoxy-1,5,8-trimethyl-8,9-dihydro-7H-benzo[e][1]benzofuran-6-one
4.2 InChl
InChI=1S/C16H18O3/c1-8-5-11-13-9(2)7-19-16(13)15(18-4)10(3)14(11)12(17)6-8/h7-8H,5-6H2,1-4H3/t8-/m1/s1
4.3 InChlKey
YRLDTAQTJKXXFC-MRVPVSSYSA-N
4.4 Canonical SMILES
CC1CC2=C3C(=COC3=C(C(=C2C(=O)C1)C)OC)C
4.5 lsomeric SMILES
C[C@@H]1CC2=C3C(=COC3=C(C(=C2C(=O)C1)C)OC)C
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
7. 相关靶点
8. 相关疾病
