3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-4.3567 -3.9418 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 -4.6427 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 4.7089 -0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 4.4015 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -0.5073 -0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8691 -0.3411 -0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8122 -0.5803 0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5255 0.6587 0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7594 -0.7103 0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4245 0.5379 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 0.5148 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 0.2871 -0.2222 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5936 0.5626 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 -1.6681 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0033 0.2214 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 0.3200 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 -1.2978 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -2.1574 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 2.1197 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 -0.5907 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 1.7194 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 -2.3806 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 2.5632 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 -3.7631 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 3.9662 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 -1.4656 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -0.0563 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 -1.5114 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 0.4057 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 1.5228 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 1.3160 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 -0.4226 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 -0.0182 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 0.5440 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 1.5670 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 -2.2685 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -2.2846 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 0.6317 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 0.5575 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -0.6483 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 1.0362 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 -1.7589 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7828 -1.6557 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 -2.8891 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 -2.3745 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 2.5322 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 2.2241 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 2.7565 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 -1.4064 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3612 -0.5830 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 0.3458 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1210 1.7063 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 2.2157 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 -1.7332 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 -2.2953 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 2.1111 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 2.6897 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -4.8486 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 5.6215 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 58 1 0 0 0 0
2 24 2 0 0 0 0
3 25 1 0 0 0 0
3 59 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3aR,5aR,6R,7R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]propanoic acid
4.2 InChl
InChI=1S/C21H34O4/c1-20-11-3-4-16(20)15-7-5-14(6-8-18(22)23)21(2,13-10-19(24)25)17(15)9-12-20/h14-17H,3-13H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+,16+,17-,20-,21-/m1/s1
4.3 InChlKey
UJKJBNDDMOKPEE-LPCQMJKOSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@H]1[C@@H]3CC[C@@H]([C@@]([C@@H]3CC2)(C)CCC(=O)O)CCC(=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
