3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.3717 1.8510 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 1.6117 0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6573 0.4593 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 1.1510 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -0.8844 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 -0.0641 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 -1.2443 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 0.6454 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -1.9345 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 2.3740 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 -0.3743 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2202 -1.6973 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 0.2575 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 -3.3632 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 1.6053 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2657 -0.3932 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 2.3079 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 0.8908 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 1.9680 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5108 -0.3435 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 0.1778 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -1.6657 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -2.0075 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 3.1968 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 1.7243 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 2.8086 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 -2.5131 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 -4.0579 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 -3.5488 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -3.6154 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 2.4766 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -0.9467 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 -1.0959 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 0.3392 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,9-trimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran
4.2 InChl
InChI=1S/C15H18O/c1-9-5-4-6-12-10(2)7-13-11(3)8-16-15(13)14(9)12/h7-9H,4-6H2,1-3H3
4.3 InChlKey
LBXSOZAXYXJJLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCC2=C1C3=C(C=C2C)C(=CO3)C
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
7. 相关靶点
8. 相关疾病
