3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
5.5533 -0.2551 -0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2819 -2.5060 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 0.6015 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2142 -0.7701 -1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6551 -0.4309 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 1.0023 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -1.6904 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 2.0699 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 -1.9490 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 1.6073 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4233 -2.9463 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 2.6878 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -3.2064 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 2.2411 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 -1.9914 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 3.3359 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -2.3247 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 2.9507 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 -1.0819 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 4.0458 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 -1.3902 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 1.4205 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 -0.9100 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1768 -0.8558 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2720 -0.3128 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 1.4751 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1016 0.2167 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 -1.4701 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 -2.6572 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 2.3455 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 2.9758 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -2.3386 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -1.0054 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 1.3501 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 0.7138 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 -2.5753 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 -3.8990 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 3.6087 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 2.9212 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 -3.9822 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 -3.6283 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 1.9904 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 1.3322 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 -1.5477 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 -1.2280 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 3.5754 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 4.2509 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -2.8189 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -3.0449 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 2.0518 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 2.6944 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 -0.5905 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -0.3840 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 4.3014 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 3.7147 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 4.9515 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5002 -0.4467 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(1S,2R)-2-octylcyclopropyl]octanoic acid
4.2 InChl
InChI=1S/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m1/s1
4.3 InChlKey
PDXZQLDUVAKMBQ-MSOLQXFVSA-N
4.4 Canonical SMILES
CCCCCCCCC1CC1CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)O
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
