3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
1.3802 2.3249 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 -1.0932 -1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 -0.6778 -0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2411 -2.0005 0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0522 0.2209 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 1.4091 0.6348 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1093 -1.7677 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 -0.9187 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1696 -2.8009 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 0.9626 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 -0.1791 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -1.0098 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 1.5798 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 -0.2078 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 0.9314 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 1.7559 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 1.4710 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -0.1539 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 -2.5907 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0699 0.6163 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -0.3257 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 1.9475 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 -1.2581 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 -2.7387 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -1.7281 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 -2.9680 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 -3.7964 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -2.3607 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 -0.4330 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 2.6014 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 2.4298 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4330 1.2566 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -0.5730 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 1.3033 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 2.7604 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6157 1.8414 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 0.9882 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 2.5478 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 1.3621 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 30 1 0 0 0 0
2 12 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 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 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 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 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
(6S)-6-[(1R,5S)-5-hydroxy-4-methylidenecyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,12-13,15,17H,3,8-9H2,1-2,4H3/t12-,13+,15-/m0/s1
4.3 InChlKey
PMJSCQFALQJUCS-GUTXKFCHSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CC(C(=C)C=C1)O
4.5 lsomeric SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H](C(=C)C=C1)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
