3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96102 0 1 0 0 0 0 0999 V2000
-3.2761 0.3233 3.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 -3.2247 1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 0.4261 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0054 4.3136 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1886 -0.4385 0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 5.7231 -2.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6475 2.8848 -1.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2306 0.4682 -1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 -3.0699 -1.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 -3.2747 -1.5051 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4295 0.6572 2.0377 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4954 -0.5490 1.7544 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2997 1.0833 0.8219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6603 -0.3920 0.4524 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2776 -1.6276 0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1512 -1.9481 1.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8325 2.4645 1.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4277 1.2040 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 -0.0417 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 -0.8675 2.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 1.9597 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -2.0743 2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 3.1083 2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 -1.4000 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 -0.8926 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 0.1237 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 -0.3394 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -0.6635 0.3965 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5846 -2.8249 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 3.3548 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8654 3.3332 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 4.2411 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 0.2713 -0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7846 4.8592 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -4.2563 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 1.6615 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0888 1.5793 -1.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1961 -3.9129 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4116 -0.6546 -0.0375 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0642 0.6862 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3183 -1.5000 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 -4.4923 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 -3.0147 -2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 -4.1432 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 -2.7316 -2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0594 3.6075 -2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -1.4270 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 0.4769 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 2.3049 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 2.0572 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 1.3976 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 -0.8718 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 0.1537 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2163 -1.0767 3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 -0.0017 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 2.0816 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 2.0051 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -2.2285 3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 -2.9812 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 3.6477 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 3.8285 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 -1.1296 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -2.3407 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 -1.1979 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 0.0713 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 0.1432 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 -0.9112 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 0.3858 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -0.2654 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 0.6526 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 -1.5852 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -3.4414 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -0.5364 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 -3.3866 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2048 2.3689 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4800 3.6295 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 4.4900 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0491 -0.2738 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 -4.7172 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4963 -5.0272 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 2.2464 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0047 2.2061 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 1.1533 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2016 -1.2360 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3847 1.2089 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5378 -0.9819 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2623 -1.7403 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8194 -2.4377 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6672 -5.1955 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 -2.5453 -3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9628 -0.0087 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0742 -4.5665 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 -2.0370 -3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5725 4.5703 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0006 3.8069 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 3.0771 -3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 73 1 0 0 0 0
2 16 1 0 0 0 0
2 74 1 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 33 1 0 0 0 0
5 39 1 0 0 0 0
6 34 2 0 0 0 0
7 37 1 0 0 0 0
7 46 1 0 0 0 0
8 40 1 0 0 0 0
8 91 1 0 0 0 0
9 29 2 0 0 0 0
9 35 1 0 0 0 0
10 44 2 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 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
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 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 28 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 34 1 0 0 0 0
32 77 1 0 0 0 0
33 36 1 0 0 0 0
33 78 1 0 0 0 0
35 38 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 37 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 40 1 0 0 0 0
37 83 1 0 0 0 0
38 42 2 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
42 44 1 0 0 0 0
42 89 1 0 0 0 0
43 45 2 0 0 0 0
43 90 1 0 0 0 0
44 92 1 0 0 0 0
45 93 1 0 0 0 0
46 94 1 0 0 0 0
46 95 1 0 0 0 0
46 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C36H50N2O8/c1-22-32(40)29(43-3)17-31(45-22)46-25-4-11-34(21-38-19-23-8-14-37-15-9-23)27-5-10-33(2)26(24-16-30(39)44-20-24)7-13-36(33,42)28(27)6-12-35(34,41)18-25/h8-9,14-16,21-22,25-29,31-32,40-42H,4-7,10-13,17-20H2,1-3H3/t22-,25-,26+,27+,28-,29-,31+,32-,33-,34+,35+,36+/m1/s1
4.3 InChlKey
FPRYINMZQWLSPW-HMMHNYNYSA-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=NCC7=CC=NC=C7)OC)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
