3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.8570 -2.9073 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -0.5903 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 0.4556 -0.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4941 -0.8357 0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6858 0.9687 -0.6581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7248 -0.0973 -0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0349 -0.8407 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 1.6781 0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8140 2.3584 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 2.8816 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 -2.0344 -0.2456 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4916 -0.0634 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 -0.8779 2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6181 -1.3905 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 0.4805 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 -1.0327 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 1.8472 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 1.1170 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 -0.3036 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 -1.8583 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1890 1.6450 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 3.0043 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 2.3073 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 3.7666 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 3.1397 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.6420 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 0.5710 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -0.7797 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 -0.0878 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0282 -1.8236 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -1.9429 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 1.0075 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 1.1693 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 -0.5225 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -1.3610 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 -1.9316 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1715 2.0468 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 2.6955 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 0.9568 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 -3.6086 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 -0.2126 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 10 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
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-ol
4.2 InChl
InChI=1S/C15H24O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-12,16-17H,4-5,8-9H2,1-3H3/t10-,11+,12+,13-,14-,15+/m1/s1
4.3 InChlKey
ABIJNHHCJOSVIF-FSKVPOERSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2[C@]13C=C[C@@H]([C@]3(C[C@]2(C)CO)C)O
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
