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
4.3045 0.3634 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 -0.3235 -0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2005 1.1279 0.2945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1494 -1.2124 0.3428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3897 -0.8244 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 2.0782 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 1.7024 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 0.1170 -0.0828 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5447 -0.6395 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 1.5497 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 0.8201 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -0.3783 -1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -2.6855 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -0.3942 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.7747 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 -0.5264 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 1.0748 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0501 -1.2027 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 -1.8172 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -0.9567 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 3.0657 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 2.2339 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 1.8102 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 2.7088 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 0.1399 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -1.2304 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -0.7351 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 2.2190 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 1.6125 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 0.8781 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6600 1.2054 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 0.3135 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 -1.3781 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -0.1302 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 -3.2511 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 -2.8051 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -3.1551 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 -1.1542 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 -1.5524 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -0.9054 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 -0.2646 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 0.0729 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 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 14 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 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 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl)prop-2-en-1-ol
4.2 InChl
InChI=1S/C15H26O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h12-14,16H,1,4-10H2,2-3H3
4.3 InChlKey
YFKUAXRWMHKXSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCC2C1(CC(CC2)C(=C)CO)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
