3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
2.7437 1.5320 1.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 -1.0585 -1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 -2.2245 0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2048 -1.7961 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 -1.0466 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 -3.2912 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -0.2948 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 -0.7631 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -0.7956 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 0.7857 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 1.0916 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 0.3172 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.5267 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 2.2449 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 1.2722 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 2.6030 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4013 0.8971 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0778 -2.6954 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -1.3806 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -2.6633 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 -2.9332 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 -4.1775 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 -3.6074 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -0.5291 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -1.3582 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 0.5424 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 0.8672 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 3.1794 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6199 2.1083 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 2.3508 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 3.3996 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 2.5956 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 2.8561 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 1.4391 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3805 1.1605 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4438 -0.1733 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 1.1729 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 12 2 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H20O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,9,12,17H,8H2,1-4H3/t12-/m0/s1
4.3 InChlKey
OSIFVLKZUWRNBN-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(C)CC(=O)C=C(C)C)O
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)[C@@H](C)CC(=O)C=C(C)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
