3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
6.4738 -0.8532 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.9295 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 -0.2498 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 1.1857 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 0.0036 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 2.0078 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 1.3270 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 -1.3132 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7589 -2.2286 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 -0.6246 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 2.2977 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 -0.0354 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -0.5954 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -1.9654 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 0.1422 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 -0.2063 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 0.6145 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1306 0.2175 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1533 1.2052 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 -0.2533 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7646 -0.8179 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 1.6224 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 1.2247 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 2.2533 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 2.9576 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 -0.4298 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -1.9056 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 -1.9162 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -2.7965 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 -2.8992 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8384 -2.0092 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 -1.5900 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 2.8522 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 1.8283 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 3.0304 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 0.9157 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 -1.9592 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -2.7031 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 -2.3333 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 1.1233 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 -1.1671 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4831 1.5850 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 0.6704 -1.3130 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6023 1.7202 0.1015 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7018 1.9423 -1.4209 H 1 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
M ISO 3 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one
4.2 InChl
InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/i3D3
4.3 InChlKey
UBTNVRPIHJRBCI-UUTGIGQUSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=O)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)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
