3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 1 0 0 0 0 0999 V2000
-0.8021 -2.8882 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4521 -2.3871 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 -1.4096 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 -1.7702 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 -0.9338 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 0.0011 0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0275 -0.6660 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9903 0.3941 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 1.2875 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -3.8110 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 1.5703 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 0.3631 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 2.0399 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 2.5018 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 2.3627 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 3.3455 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 -3.4924 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -3.2588 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1510 -1.9183 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 -1.9109 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 -0.5482 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 -1.3192 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -2.2051 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -0.4511 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -1.8183 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 -0.5524 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -0.1707 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 -1.1027 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 0.7920 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -0.1054 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 1.0268 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 1.9496 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -4.6745 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 -4.1925 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 -3.2995 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 1.1705 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -0.5420 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 1.0032 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 0.8832 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 1.4358 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 2.2677 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 2.9384 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 1.9593 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6056 3.3216 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 2.7135 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 3.2389 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 1.7592 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 3.1614 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 4.0049 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8721 3.8719 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,10S)-2,6,10-trimethyltridecane
4.2 InChl
InChI=1S/C16H34/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h14-16H,6-13H2,1-5H3/t15-,16+/m0/s1
4.3 InChlKey
MSRQAOLBRXEIHE-JKSUJKDBSA-N
4.4 Canonical SMILES
CCC[C@H](C)CCC[C@H](C)CCCC(C)C
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
