3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-3.1345 -3.1777 -0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 -2.0475 3.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1391 3.2566 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4227 -0.2940 0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -0.7786 -0.7980 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7851 -0.5530 0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5385 -1.4903 -0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1516 -0.7161 1.0517 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9971 -0.0671 -0.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5423 -1.6119 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 0.4396 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0572 -0.1095 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 -0.9980 -1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 0.4080 0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6082 -1.8803 -1.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6942 0.5136 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 -1.8476 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -0.0559 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0199 0.1162 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1228 0.8223 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 -0.9330 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1833 1.0877 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 -1.7815 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 2.0759 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0425 2.3677 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4839 -0.0933 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 1.1688 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 1.5307 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5328 0.3853 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8599 -0.1255 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8136 0.7791 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2147 0.8078 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2385 0.7031 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4215 2.0985 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -2.4566 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 0.9549 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -1.5803 -2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 -2.6681 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 1.4153 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 0.6307 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -0.8542 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 0.6894 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -0.4402 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -1.8425 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.3012 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -1.9899 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 0.9519 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 0.3010 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 1.3070 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -1.6013 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -2.3918 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -2.5617 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 -0.9459 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 0.9978 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 0.0050 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 -1.1296 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7037 -2.3038 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 1.9945 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 2.9455 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 2.9112 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 -0.9918 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3819 0.7654 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 1.2964 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 2.0926 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 1.0740 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 -3.4215 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9458 2.2787 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 0.6967 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 1.9724 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6644 -0.4917 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 0.0399 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3785 1.0545 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 -0.9461 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9856 4.0473 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5724 1.5840 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1235 -0.2413 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1437 1.5279 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2609 0.7078 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7192 2.1568 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2882 2.9896 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4268 2.1322 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3305 -0.2381 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 66 1 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 74 1 0 0 0 0
4 32 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 13 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 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 2 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C30H48O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,23-25,32-34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21-,23+,24+,25+,28-,29+,30-/m1/s1
4.3 InChlKey
DIAXRIQADLDGOJ-TZFKRHLPSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=O)C)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
