3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101107 0 1 0 0 0 0 0999 V2000
6.3135 -1.1723 1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 2.2098 2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 1.7516 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 4.4768 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6331 -1.9106 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 1.1895 -0.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1876 -3.7175 0.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -1.8168 0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1181 -1.0807 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2087 -0.0567 -0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2423 -3.0574 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0722 -3.4572 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4953 -0.8905 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4507 2.3804 -1.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -0.5142 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4683 0.3543 0.8168 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5610 0.3026 -0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7447 1.3026 -0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6238 2.1928 0.4902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6804 1.3568 1.4251 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2730 -0.8065 -1.5723 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7879 1.2458 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 2.1321 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 -1.5989 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -0.5019 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 0.3717 2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1562 -1.8315 -1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 2.9011 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 0.6302 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5466 1.1482 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3232 2.9889 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 1.6045 -0.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2728 3.2792 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4528 -1.4830 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8345 -1.0116 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4299 -2.5360 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 0.7467 0.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8213 -2.8164 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 0.4665 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 -0.5403 0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1988 0.2122 -1.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1878 -0.0861 -0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9038 0.7723 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3844 -0.9062 -0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0292 -2.2827 0.1054 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4545 -2.1758 0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4868 0.1782 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2642 -1.1367 -0.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2191 1.1924 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 0.9704 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 0.6595 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6185 -0.3982 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2572 0.6730 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 1.8823 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 2.8405 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 2.7354 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 -1.2893 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8204 -2.5366 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -1.1448 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 -1.1670 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 -0.2685 2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 0.9268 3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4834 -2.8765 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7408 -1.6458 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9337 2.3275 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 3.8975 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1090 -0.0290 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -0.0141 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1335 0.5460 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0278 1.8985 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2482 1.6812 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 3.6471 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 3.4731 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 1.1840 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 -1.8743 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 2.9440 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 1.6497 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1321 -1.0919 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0068 0.0069 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5977 -3.1229 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 -0.1799 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8247 1.4037 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7437 0.1044 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1455 -0.6619 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 -0.6994 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 0.8553 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4297 1.7033 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6232 0.0591 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1723 1.0167 -3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -2.0768 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2522 -0.4590 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0208 -2.8142 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4517 -1.9463 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3332 0.6318 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5069 -1.5277 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 -2.5957 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2072 1.4317 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3268 0.8197 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1083 -3.6808 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2897 -0.5367 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9321 3.0095 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 75 1 0 0 0 0
2 20 1 0 0 0 0
2 77 1 0 0 0 0
3 32 1 0 0 0 0
3 37 1 0 0 0 0
4 33 2 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 37 1 0 0 0 0
6 41 1 0 0 0 0
7 38 2 0 0 0 0
8 40 1 0 0 0 0
8 90 1 0 0 0 0
9 42 1 0 0 0 0
9 44 1 0 0 0 0
10 44 1 0 0 0 0
10 47 1 0 0 0 0
11 45 1 0 0 0 0
11 96 1 0 0 0 0
12 46 1 0 0 0 0
12 99 1 0 0 0 0
13 48 1 0 0 0 0
13100 1 0 0 0 0
14 49 1 0 0 0 0
14101 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
21 27 1 0 0 0 0
21 34 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 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
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 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
28 31 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 32 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 38 1 0 0 0 0
36 80 1 0 0 0 0
37 39 1 0 0 0 0
37 81 1 0 0 0 0
39 40 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 42 1 0 0 0 0
40 84 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 85 1 0 0 0 0
42 86 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
44 45 1 0 0 0 0
44 91 1 0 0 0 0
45 46 1 0 0 0 0
45 92 1 0 0 0 0
46 48 1 0 0 0 0
46 93 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
47 94 1 0 0 0 0
48 95 1 0 0 0 0
49 97 1 0 0 0 0
49 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChl
InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+/m1/s1
4.3 InChlKey
KQBVSIZPUWODNU-UBFRIIRMSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)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
