3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 1 0 0 0 0 0999 V2000
3.8610 -2.1313 0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 -0.4663 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 -0.9086 0.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2257 -0.6135 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 0.6720 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 -1.1955 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 0.8501 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 0.1735 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 1.5066 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 1.6189 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 2.1556 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 0.4422 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5042 0.8880 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 0.4240 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8373 -0.7000 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 -0.6152 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 -2.1006 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 -0.5776 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 -1.4706 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 1.5480 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 0.6298 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -1.9978 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 -0.3171 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4080 -1.5512 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 0.3731 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 0.3759 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 2.5540 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 1.6251 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 -2.3238 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 3.2452 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 1.8752 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 1.8765 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 1.6332 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 0.7574 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 1.3950 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8432 -1.0993 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6844 0.4194 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 -1.1156 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 -2.2081 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9090 -2.7943 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -2.4263 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 29 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
4.2 InChl
InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+/t15-/m1/s1
4.3 InChlKey
NYBCPVODSGRKRC-XETPBLJFSA-N
4.4 Canonical SMILES
CC(=CC(=O)CC(=CCCC(C)(C=C)O)C)C
4.5 lsomeric SMILES
CC(=CC(=O)C/C(=C/CC[C@@](C)(C=C)O)/C)C
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
