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
-2.5271 1.3982 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -1.5690 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 0.4660 -0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3251 -0.9743 0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2499 1.2342 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7385 -1.1331 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3007 0.2807 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 1.0163 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -2.1042 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 2.6024 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 0.4614 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9118 -1.7753 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 -1.0107 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 -3.3802 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 1.2030 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 2.7026 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9728 0.5820 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 0.4933 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 -0.9917 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 -1.7186 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 -1.6513 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 0.4589 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 0.3772 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 0.8053 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2491 2.1051 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 3.0494 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5967 3.2995 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 2.5394 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 -1.1992 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 -2.6742 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 1.8437 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 -3.6371 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -4.1965 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 3.1178 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.0807 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 3.0994 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.2099 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6376 0.5101 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 -0.4019 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 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 18 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 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
3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
4.2 InChl
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3
4.3 InChlKey
ITIGZFMSPAFZAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C1CC2C(CCC2(C)O)C(=C)CC1=O)C
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
