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
6.8728 -1.1964 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -2.8363 0.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 0.9276 -1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 3.0228 0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 1.5476 2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 0.8547 0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1410 -0.4748 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0334 0.4550 -0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7055 -0.3823 0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3955 0.3815 -0.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2957 1.6198 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -0.4138 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -0.4724 0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7591 1.7687 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 1.7386 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 0.8933 -0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9730 0.3769 -0.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2865 -1.1679 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 1.5344 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 1.8178 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -1.1270 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -1.8003 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 -0.3952 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 -1.6176 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 0.2314 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 -1.1037 -0.3655 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5275 0.7717 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 -1.7317 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 -1.8912 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 -0.3673 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 0.9447 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 1.2504 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 1.8269 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7049 -2.7714 -1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9941 -2.2146 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 -1.1494 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -0.1944 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 2.6178 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3003 1.1146 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6997 -0.7477 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 2.3218 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 2.3945 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 2.1668 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 2.5191 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 -0.7181 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 -2.2195 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 2.5095 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 0.9209 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 2.8237 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 1.4699 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 1.9579 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 -1.7224 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 -1.3977 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -0.5341 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 0.0797 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 -1.4853 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 -2.5708 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 1.3156 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 0.0274 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 -0.1749 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 -1.6147 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9361 1.7051 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0290 0.6384 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 -1.5687 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 -2.9455 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 -0.4161 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6210 -0.1284 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 1.9750 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 0.3329 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 2.2862 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.8858 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 1.2757 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2992 -3.7568 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7887 -2.8771 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -2.4826 -2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0812 -2.3167 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 -3.1941 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8057 -1.5306 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -0.8885 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1903 1.8043 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3448 3.6418 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 79 1 0 0 0 0
2 22 2 0 0 0 0
3 31 1 0 0 0 0
3 80 1 0 0 0 0
4 33 1 0 0 0 0
4 81 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 21 2 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 33 1 0 0 0 0
17 26 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 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 52 1 0 0 0 0
22 29 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 34 1 0 0 0 0
28 35 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 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
(4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-27(4)18(19(30)16-25)7-8-21-28(27,5)10-9-20-26(3,17-31)22(32)15-23(33)29(20,21)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,26-,27+,28+,29-,30-/m0/s1
4.3 InChlKey
BYWZDPHXZQSASO-DLRRJOOFSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=O)CC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO
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
