3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.5339 -1.0090 -0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5180 -0.3152 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1489 0.8051 -0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4903 -1.2712 0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8791 -0.3132 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -1.5053 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 0.1035 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 -2.0981 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 2.1455 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 1.1590 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 2.1119 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 1.1232 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -0.4164 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 -1.1098 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 0.5899 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -1.9783 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 0.0398 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -1.7710 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 -2.2470 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4892 -1.2301 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -2.0132 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -3.1593 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 2.7599 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 2.7147 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 1.5179 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 1.2428 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4335 1.9093 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4966 3.1278 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9756 2.0018 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7238 1.3397 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 0.3080 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 -1.4629 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 0.0906 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 0.0214 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -0.7418 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6548 -2.1746 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 -1.0226 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 1.5881 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 -0.0048 3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 15 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,7S,9S)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
4.2 InChl
InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1
4.3 InChlKey
PDSNLYSELAIEBU-GUIRCDHDSA-N
4.4 Canonical SMILES
CC1(CCCC2(C3C1C(C2=C)CC3)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]3[C@H]1CC[C@@H]3C2=C)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 冰片 |
Borneol |
Borneolum syntheticum |
| 茯苓皮 |
Indian Bread peel |
Exodermis Poria |
7. 相关靶点
8. 相关疾病
