3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-6.0923 1.8582 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1627 2.9237 0.6718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 -0.9477 0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6571 -1.1075 -0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4061 0.4657 -0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9434 0.7383 0.2713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5978 0.0817 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7810 -0.4696 -0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0788 -0.0729 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7982 -2.0465 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 1.5899 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 1.4434 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 -2.4677 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 -1.4383 0.0678 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2550 -1.8188 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3517 -0.3103 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 2.0362 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -2.6017 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -1.1201 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -1.1100 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 1.1412 -0.1148 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1817 0.9958 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7889 1.1669 -0.4525 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7324 1.9503 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 -1.6187 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 -1.5174 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9725 -1.1709 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 -0.8419 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 0.7602 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 -0.4645 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 2.2040 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4783 1.7690 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 0.4996 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6755 0.0450 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 -0.4934 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 -0.1265 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -3.0312 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 -2.1108 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 1.6179 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 2.5705 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 1.6141 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 2.2502 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 -3.2977 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 -2.6346 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -2.6431 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 -1.8957 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 2.3071 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4040 2.8916 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 -3.5552 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -2.6810 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 -1.0064 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 -2.1268 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 -0.4127 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 -0.2164 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 -1.9778 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 -1.1727 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 1.5864 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2753 0.0804 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 1.5530 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 1.5999 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7201 1.1776 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 2.9725 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 1.4909 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 -1.7375 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 -2.5361 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -1.4921 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 -0.6985 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -2.4539 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0664 -1.0933 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7284 -2.2323 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 -0.8449 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0388 -0.6873 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5378 -0.3464 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 -1.9179 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0504 -0.6780 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 1.8807 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 2.4107 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3651 3.1638 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3747 2.7582 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 1.4348 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 79 1 0 0 0 0
2 32 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 24 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 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
21 29 1 0 0 0 0
21 31 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 30 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-2-carbaldehyde
4.2 InChl
InChI=1S/C30H48O2/c1-19-20(18-31)10-13-27(4)16-17-29(6)21(25(19)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h10,18-19,21-25,32H,8-9,11-17H2,1-7H3/t19-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
PJTLWGFAJYTCDB-WWXACCNBSA-N
4.4 Canonical SMILES
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C=O)C)C)C)(C)C)O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C=O)C)C)C)(C)C)O)C
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
