3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
3.5526 -1.1508 0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 -2.0582 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 -0.9474 -0.6398 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7459 -0.4565 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6976 0.5776 0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5203 2.0532 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 -0.0062 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2028 -0.8280 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 2.2330 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 0.0227 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 1.4635 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 -1.5620 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 -2.3783 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 2.9449 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 2.5977 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 -1.5127 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1574 -0.9927 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -0.0070 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 0.5444 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -0.0277 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 -0.4065 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 3.3017 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 1.9866 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 0.2978 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 1.5551 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 1.9496 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 -2.0964 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -2.3195 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 -3.1198 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 -2.6683 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 -2.4633 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 2.8429 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 4.0034 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 2.6953 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 2.5725 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 2.0090 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 3.6370 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -2.5993 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -1.2361 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2654 -0.2502 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 -0.5490 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -1.6303 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9323 -1.6829 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 42 1 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,6R,9S)-8-(hydroxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethanol
4.2 InChl
InChI=1S/C15H26O2/c1-14(2)6-4-7-15(3)11(10-17)9-13(14)12(15)5-8-16/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13+,15-/m0/s1
4.3 InChlKey
RYUMBZJZMMNHTP-GUTXKFCHSA-N
4.4 Canonical SMILES
CC1(CCCC2(C(C1C=C2CO)CCO)C)C
4.5 lsomeric SMILES
C[C@@]12CCCC([C@@H]([C@@H]1CCO)C=C2CO)(C)C
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
