3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
0.2724 -0.8497 0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0914 -0.8391 -0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8444 0.5020 0.9844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3311 0.1805 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 -0.2950 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -1.5116 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1826 -0.1766 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -0.7717 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 1.7392 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 1.1917 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 1.6283 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -0.7131 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 -0.4039 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -2.6271 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 2.9462 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 -1.4725 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 -1.8982 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 0.7290 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 -0.3275 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 1.0673 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -0.5246 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 -0.8532 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 0.9059 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 -1.4383 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 -0.2129 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 1.7976 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 1.4059 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 2.6080 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 0.9654 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 -0.3731 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 -0.3655 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 -1.8087 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 0.1519 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7377 -1.4652 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 -0.0536 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -3.1611 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -3.0338 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 3.0584 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 3.8507 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 12 1 0 0 0 0
7 13 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
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 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
(3aR,4R,8aR)-3,8-dimethylidene-4-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene
4.2 InChl
InChI=1S/C15H24/c1-10(2)13-7-5-6-11(3)14-9-8-12(4)15(13)14/h10,13-15H,3-9H2,1-2H3/t13-,14+,15-/m1/s1
4.3 InChlKey
XXYZAUXDDZGORP-QLFBSQMISA-N
4.4 Canonical SMILES
CC(C)[C@H]1CCCC(=C)[C@H]2[C@@H]1C(=C)CC2
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
