3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-2.7247 -0.3269 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 -1.7071 -1.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 0.4542 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 2.2947 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 1.0107 0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4197 1.7812 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3129 -0.3090 0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3924 3.5153 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 2.2842 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 1.0793 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 -1.5541 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 0.5684 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 -1.7923 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 -0.5525 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -1.9348 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 -2.0174 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4606 -1.0696 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 0.9107 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 -1.6396 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 -0.9955 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 1.0727 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 2.3795 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 -0.3962 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 3.5263 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 4.4288 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4784 3.5409 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 3.1550 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 1.3956 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 2.3399 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 0.7726 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -2.4554 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 -1.4670 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 -0.4912 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 -0.4629 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 -2.1329 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 -2.7203 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.1144 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 1.6231 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 -0.6335 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 -1.8111 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 -2.3619 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0508 -1.4017 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2521 0.0410 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 -1.5911 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 10 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
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4E,8Z,10R)-8-formyl-4,11,11-trimethyl-2-bicyclo[8.1.0]undeca-4,8-dienyl] acetate
4.2 InChl
InChI=1S/C17H24O3/c1-11-6-5-7-13(10-18)9-14-16(17(14,3)4)15(8-11)20-12(2)19/h6,9-10,14-16H,5,7-8H2,1-4H3/b11-6+,13-9-/t14-,15-,16-/m1/s1
4.3 InChlKey
WDPMIKJGUYMIBS-LMJWOKTQSA-N
4.4 Canonical SMILES
CC1=CCCC(=CC2C(C2(C)C)C(C1)OC(=O)C)C=O
4.5 lsomeric SMILES
C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)[C@@H](C1)OC(=O)C)/C=O
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
