3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-2.4840 -0.6985 -0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 -0.3352 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 1.7217 0.3578 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0308 1.3267 -0.4245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2740 3.2455 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 2.3230 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 0.9345 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 3.6297 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 -0.1456 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -0.9947 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 1.4485 1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 1.5655 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 -0.5781 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -2.3705 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 -2.0884 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 -1.4484 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -2.2854 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -2.9603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 -0.9680 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -1.3222 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 3.5400 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 3.7643 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 1.9966 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 2.4729 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3659 1.1985 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 1.2420 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 4.3458 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 4.1071 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 2.0216 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1665 1.7411 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 0.3968 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 2.6063 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 1.3129 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 0.9478 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 -2.9217 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 -2.9369 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 -2.5197 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7098 -2.0130 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 -1.6378 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -3.3234 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -2.7222 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -4.0253 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -2.7739 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 -2.0120 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -0.4094 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -1.7999 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 8 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 23 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
10 13 1 0 0 0 0
10 14 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 16 2 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E)-1-[(5aR,8aS)-2,2,5a,8a-tetramethyl-5,6,7,8-tetrahydro-3H-cyclopenta[g][1]benzofuran-4-ylidene]propan-2-one
4.2 InChl
InChI=1S/C18H26O2/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15-14(13)11-16(2,3)20-15/h9H,6-8,10-11H2,1-5H3/b13-9+/t17-,18-/m1/s1
4.3 InChlKey
XHMJUNQEHUQUOV-LJXZRRFRSA-N
4.4 Canonical SMILES
CC(=O)/C=C/1\C[C@]2(CCC[C@@]2(C3=C1CC(O3)(C)C)C)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
