3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106112 0 1 0 0 0 0 0999 V2000
6.8428 -0.5876 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 -1.9302 0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -0.2667 -1.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8714 0.2993 1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -0.2644 -2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5650 0.3168 -0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 2.5282 -1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 1.8763 1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 0.7915 -0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1977 -0.7657 0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5222 2.8542 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2809 1.8630 -0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7076 -0.4573 1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 -3.1753 1.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 -0.0567 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5029 -0.9027 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3334 -0.5731 0.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2401 -0.0604 1.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0352 -1.4389 -0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6309 -1.2903 -1.5319 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8300 -0.6542 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 0.2455 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2414 1.1391 1.0899 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0512 -0.8169 -2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 1.4421 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 -1.6313 -2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7332 2.1466 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8297 -0.9853 0.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0709 0.1139 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8801 -1.3946 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 -2.9386 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 0.4017 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 0.5340 -0.9618 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6877 0.8304 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6250 0.5299 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3012 0.7851 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 0.5292 -1.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6993 0.4462 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 1.5622 -0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3911 0.8891 0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0462 -0.9774 -1.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5458 -0.0038 0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1735 -1.8173 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8086 0.6052 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9973 1.3423 2.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8973 1.4902 -0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2518 1.2393 0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3754 -1.0251 1.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5606 -0.2559 0.4230 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6143 -2.5315 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -1.9482 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 0.4746 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -2.0091 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 -0.3320 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0788 -1.6853 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 0.1462 3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7166 1.2887 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1909 1.6187 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8810 0.2266 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 -1.1885 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7977 1.6558 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 1.8430 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 -2.6986 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -1.4723 -3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4998 2.5866 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2729 3.0010 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 -0.9806 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7280 0.1123 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 0.8704 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1991 -1.3506 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1757 -2.2276 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -1.6663 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 -3.5694 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 -3.3208 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 -3.1091 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 0.6109 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 1.1596 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 1.5919 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6864 -0.3314 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 -1.6245 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7414 1.3747 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3568 -0.3672 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9123 0.9557 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 1.0324 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 2.1489 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 0.2448 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -1.6578 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -0.6031 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 2.9670 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9270 -1.1985 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 -2.4398 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7732 -2.4835 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 0.9076 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7362 0.5384 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 0.9861 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 2.1469 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9632 1.3282 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2925 1.6997 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1872 -0.7249 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8039 -0.6353 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4545 3.0180 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4926 -2.8071 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7402 -2.8929 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2586 1.4866 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4970 -0.1365 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6478 -4.1322 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 79 1 0 0 0 0
2 28 1 0 0 0 0
2 80 1 0 0 0 0
3 33 1 0 0 0 0
3 37 1 0 0 0 0
4 35 1 0 0 0 0
4 38 1 0 0 0 0
5 37 1 0 0 0 0
5 41 1 0 0 0 0
6 38 2 0 0 0 0
7 39 1 0 0 0 0
7 89 1 0 0 0 0
8 40 1 0 0 0 0
8 45 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 48 1 0 0 0 0
11 46 1 0 0 0 0
11101 1 0 0 0 0
12 47 1 0 0 0 0
12104 1 0 0 0 0
13 49 1 0 0 0 0
13105 1 0 0 0 0
14 50 1 0 0 0 0
14106 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 52 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 31 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 34 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 32 1 0 0 0 0
28 67 1 0 0 0 0
29 33 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 38 1 0 0 0 0
36 83 1 0 0 0 0
37 39 1 0 0 0 0
37 84 1 0 0 0 0
39 40 1 0 0 0 0
39 85 1 0 0 0 0
40 42 1 0 0 0 0
40 86 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 46 1 0 0 0 0
44 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
45 96 1 0 0 0 0
46 47 1 0 0 0 0
46 97 1 0 0 0 0
47 49 1 0 0 0 0
47 98 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 99 1 0 0 0 0
49100 1 0 0 0 0
50102 1 0 0 0 0
50103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,3R,5R,8R,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19-,20-,21?,22-,23-,24-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+/m1/s1
4.3 InChlKey
CMUOOPXNBJLJQK-XIYZJAHSSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4C([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)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
