3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
1.3388 -2.0355 -1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 1.6607 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 0.7173 -0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3650 1.6878 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -0.6267 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -2.6760 0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9059 -1.7926 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 1.3641 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 -1.8746 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 1.6624 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 -1.2341 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 1.3761 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 1.6368 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 1.2504 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 -3.4584 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 -0.0311 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 2.3733 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 0.5711 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0324 2.7114 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 -0.8646 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 -0.6454 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -3.4008 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -2.5396 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 -1.1136 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 2.7353 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 1.1517 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 -0.9676 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -1.9649 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 0.3750 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 1.4429 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 2.0956 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 0.7132 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 1.7876 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 2.4463 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 -4.1992 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -3.9892 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -2.8030 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 -0.2446 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 3.0540 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3520 2.0133 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 2.9403 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 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 12 1 0 0 0 0
4 13 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 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 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
(3R,6Z,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
4.2 InChl
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13+/m0/s1
4.3 InChlKey
KDPFMRXIVDLQKX-BLJGWETHSA-N
4.4 Canonical SMILES
CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
4.5 lsomeric SMILES
C[C@H]1CC/C=C(\CC(=O)[C@H](CC1=O)C(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大枣 |
Jujube Chinese date |
Fructus Zizyphi Jujubae |
| 当归 |
root of Chinese Angelica |
Radix Angelicae sinensis |
| 莪术 |
Zedoray Rhizome |
Rhizoma Curcumae |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
