3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
5.6415 -0.1726 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 1.4878 1.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4738 -0.5875 1.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 0.9835 -0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5306 -0.4700 -0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9700 -0.7448 -0.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8691 0.4189 -0.6647 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5588 1.1760 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 0.3360 1.1338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4010 1.1781 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 2.0481 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 0.8776 -0.1182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5628 -1.5369 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 1.7950 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -1.1466 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 0.2029 -0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4629 -2.0725 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -0.9090 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8058 -1.1642 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 -2.3291 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 0.0206 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 1.2871 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8722 0.2917 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7216 -0.9700 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 -0.5743 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 0.4098 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 2.2289 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 0.8624 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 0.5281 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 2.2137 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 0.5433 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 2.0914 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 3.0425 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 1.8402 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 -1.7356 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 -2.5036 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3287 1.8874 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 2.6026 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 -1.3926 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 -1.7732 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 -2.9351 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -2.0580 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 0.0345 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -1.5901 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 -1.3456 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 -1.1201 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -1.3845 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -2.5666 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -3.2264 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1108 0.5372 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 -0.9482 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 1.3405 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 2.2887 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 1.0626 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8243 1.5643 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 -1.9644 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4463 -1.0792 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 -0.4855 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,9S,10R,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C21H34O3/c1-19-8-4-9-20(2,18(22)23)16(19)7-10-21-11-14(5-6-17(19)21)15(12-21)13-24-3/h14-17H,4-13H2,1-3H3,(H,22,23)/t14-,15-,16+,17+,19-,20-,21+/m1/s1
4.3 InChlKey
ZJWVIZJOTTXJSA-VVIZTZINSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(C4)COC)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)COC)(C)C(=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
