3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
4.3213 0.0570 -0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -0.3082 0.4353 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0691 1.1079 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -1.3806 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 0.8147 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 -0.5617 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 -0.5624 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 1.6563 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 2.1255 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 -1.9430 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 -2.5485 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 1.7337 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 -1.0297 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 1.2650 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 -0.1089 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 2.2589 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 -0.6078 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7423 -1.9681 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 -0.3604 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 0.1901 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -0.5351 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4234 -1.5427 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 1.8489 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 0.9757 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0051 2.6061 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 2.2361 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 3.1165 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 1.8206 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -2.6208 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -1.1594 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7506 -2.5162 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5247 -3.0568 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 -2.2059 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 -3.2964 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 2.7985 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 -2.0975 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 3.2638 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 2.0220 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 2.3219 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -2.7439 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 -2.1783 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 -1.9585 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone
4.2 InChl
InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3
4.3 InChlKey
VDBHOHJWUDKDRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)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
