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
-3.3813 0.0130 -1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -0.3607 -1.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 0.2704 -0.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4908 0.7804 -0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9714 -0.9499 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 0.4299 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -0.9471 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 1.2708 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 -1.8867 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 2.2521 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 0.6797 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 -1.8196 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 -0.4803 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 -3.1041 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 1.1127 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 2.2758 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 0.4636 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -0.0388 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 0.3908 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 1.1512 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 -1.7317 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -1.0888 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 1.7211 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 2.0796 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 2.9173 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 2.4763 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 2.4991 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 -2.5187 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 -2.1530 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 0.2228 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -4.0126 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7896 -3.1713 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 -3.0971 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 1.9202 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 2.8700 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 2.9697 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 0.9933 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 0.5153 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 -0.5995 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 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 10 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 28 1 0 0 0 0
12 29 1 0 0 0 0
14 31 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
(3S,3aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,7-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/h13,17H,5-8H2,1-4H3/t13-,15-/m0/s1
4.3 InChlKey
DAUDFKSHOYLOOB-ZFWWWQNUSA-N
4.4 Canonical SMILES
CC1=C2CCC(C2CC(=C(C)C)C(=O)C1)(C)O
4.5 lsomeric SMILES
CC1=C2CC[C@]([C@H]2CC(=C(C)C)C(=O)C1)(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
