3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
6.5774 0.5257 1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 -2.1660 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 3.0842 -0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 -2.1660 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 2.5510 0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 -0.3204 -0.9804 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9505 0.8438 -0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5511 1.1053 -0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1839 -0.4878 -0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3679 -0.1982 -0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1872 -1.6116 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 -0.1978 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 -1.4366 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -0.1760 0.6559 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4058 0.6156 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -0.1864 -0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9018 0.5146 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 0.7841 -0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0275 1.6778 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 0.5285 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -0.0703 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.2578 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 2.2151 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 0.4092 1.3134 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5237 -1.9329 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 1.7774 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 -1.5727 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5046 0.7234 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4898 -1.5459 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0774 -0.6911 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 0.5259 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -1.6028 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 2.2166 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 -1.0087 2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0278 -2.9848 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 1.7655 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 -0.3064 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 -2.3347 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -2.1038 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 -1.3936 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 -2.3711 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 0.2565 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 1.5501 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -0.1576 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 0.2821 -2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 1.5317 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 1.0394 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 2.6667 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8395 -0.4199 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 1.2872 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 0.9487 -2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3232 -0.7589 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 -0.2192 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.4746 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 1.8687 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 2.5992 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 3.0795 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -0.2643 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -2.2585 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 -2.0345 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 -2.6608 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 2.5193 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7467 2.1513 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 -2.1252 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -2.1573 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 1.2325 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8755 1.2800 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1684 -0.6285 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8911 -1.1822 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 0.2715 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 0.2437 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6787 1.6132 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 0.0159 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0096 -1.0131 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5107 -1.6306 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1202 -3.0079 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -3.4246 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -3.6324 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 0.8706 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -3.0843 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 4.0168 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 79 1 0 0 0 0
2 32 1 0 0 0 0
2 80 1 0 0 0 0
3 33 1 0 0 0 0
3 81 1 0 0 0 0
4 32 2 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 33 1 0 0 0 0
19 26 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
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21-,22-,26+,27+,28+,29-,30-/m0/s1
4.3 InChlKey
PAIBKVQNJKUVCE-MLGVFCPUSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]([C@@]([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)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
