3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.0714 2.1551 -0.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 -3.5433 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4441 1.5532 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 -0.2046 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3235 1.1490 0.8267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1553 -0.3912 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 2.3364 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 0.8754 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0885 -1.3727 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 2.1578 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 1.1366 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 1.3965 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 -1.5666 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 -0.7026 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 -1.2691 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -0.1296 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 -2.5732 0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7312 0.0142 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 -3.0757 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 0.4038 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 -0.3096 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 1.5294 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 0.4308 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -0.2092 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 2.4694 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 3.2744 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7316 0.7894 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6671 0.9594 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 -1.4252 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 -2.3172 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 2.1635 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 3.0108 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 2.3826 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 0.6663 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 1.3606 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 -2.5333 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 -1.4429 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 -1.6267 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 -1.6449 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -0.8102 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 0.0859 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -2.4906 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -0.9122 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5282 0.7572 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 -3.4110 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 -3.9553 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 -2.3185 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -4.3774 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -1.2467 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 2.3699 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0877 0.3026 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 1 0 0 0 0
2 48 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 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 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(furan-3-ylmethyl)-3-(1-hydroxyethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
4.2 InChl
InChI=1S/C20H28O3/c1-13(21)15-11-17-19(2,3)7-5-8-20(17,4)18(22)16(15)10-14-6-9-23-12-14/h6,9,12-13,17,21H,5,7-8,10-11H2,1-4H3
4.3 InChlKey
PXUUSUBOPWOCOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=C(C(=O)C2(CCCC(C2C1)(C)C)C)CC3=COC=C3)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
7. 相关靶点
8. 相关疾病
