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
2.2202 1.4160 0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 2.6207 -1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 0.4744 0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9075 -1.4612 0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5839 -0.4303 1.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7581 -0.2818 0.4010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3901 0.7689 -0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3345 -2.3728 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 -0.5509 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5928 -1.5951 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.4522 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 0.6064 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 -2.3129 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 1.7049 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -0.8455 -2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 -0.1181 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9515 1.9250 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 1.3735 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 -0.9280 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -0.5548 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 1.1871 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 -2.9035 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 -3.1450 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 -1.3910 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -2.2491 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 1.0354 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 -0.1483 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 0.8439 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0606 -2.7882 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 -3.1106 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -1.7195 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 -1.8194 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -0.1152 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 -0.4751 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 0.5525 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 -0.9716 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 1.7647 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 2.4805 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 2.5830 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 17 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
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,3R,7S,8S,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
4.2 InChl
InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3/t10-,11+,12+,13+,15+/m1/s1
4.3 InChlKey
YRJUYCPYOZTNDX-MCZMQQNQSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C3C1C(C2=C)C(=O)OC3)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@]2([C@@H]3[C@H]1[C@H](C2=C)C(=O)OC3)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
