3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-2.0734 -1.7132 -1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 -3.2347 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 0.7005 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 0.2334 -0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9655 0.5850 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -1.3013 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1126 1.0604 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 -1.8017 -0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1977 2.2641 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 -0.2398 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0837 2.0759 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 -1.4557 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 1.8639 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 -1.2697 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 0.9353 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 0.1845 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 2.4682 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 -1.3551 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 0.5180 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6470 0.3487 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 -1.8686 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 1.4204 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 0.4303 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 -1.4630 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 2.9963 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 2.7852 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 -0.2406 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 0.1681 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 -1.2733 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 2.3081 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9820 2.6861 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 2.4062 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 -1.4040 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 -1.8879 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -1.5920 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 0.5260 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 -3.5336 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 3.5580 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 2.1251 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 2.2280 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 -1.5105 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 -1.1186 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 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
12 18 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one
4.2 InChl
InChI=1S/C15H24O3/c1-9(2)13-6-5-10(3)7-12(16)8-11(4)14(17)15(13)18/h7,9,13-15,17-18H,4-6,8H2,1-3H3/b10-7+/t13-,14+,15+/m0/s1
4.3 InChlKey
AISVZMQRCZVWKW-HAKLAULCSA-N
4.4 Canonical SMILES
C/C/1=C\C(=O)CC(=C)[C@H]([C@@H]([C@@H](CC1)C(C)C)O)O
4.5 lsomeric SMILES
-
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
