3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-3.6778 1.7148 0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 0.0275 2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -3.3720 -0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 -3.0555 -1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -2.1657 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 -0.9815 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6008 0.9183 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9079 0.3120 -1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4018 3.2005 0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2611 -1.0433 0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4920 1.2432 1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4863 2.8373 -0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 -1.0745 -0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8156 0.2457 0.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2552 0.6054 -0.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2656 -0.5630 -0.1411 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2458 -1.4152 0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9046 -0.1570 0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2817 -2.2166 -0.2240 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6592 -1.8410 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 -0.1135 -1.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8636 1.4419 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 1.0118 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 1.1125 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -1.8318 -1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8442 0.7855 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 -0.3172 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 -2.5779 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 -0.8645 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 -1.9913 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -0.7287 -0.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5986 0.6053 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7851 -0.1157 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6948 1.9116 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 0.1955 0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9734 2.1209 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4797 0.1254 1.1719 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3626 1.3683 1.0627 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6610 1.5163 -1.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8454 1.5690 -0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1281 1.5572 -2.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -0.9079 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8858 0.1047 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 -2.5105 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 -1.7453 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 -2.6864 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 -0.9857 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 2.2155 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 1.9095 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 0.4050 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 2.0640 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1294 1.9756 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.0238 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 -1.0701 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3533 1.7381 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 0.2648 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -1.0447 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 0.6135 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 -2.7998 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 -3.5125 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1652 -0.0156 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 -1.1233 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 -1.7132 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 -2.2488 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 -2.8535 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 0.0605 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 1.4851 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 0.8315 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 -4.0789 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 -3.2284 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3415 -0.6082 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5483 -0.8397 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -2.8908 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 2.7045 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 1.0867 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0851 0.0079 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 2.2545 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 2.3760 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5942 0.8088 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4648 -1.0646 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7712 0.6999 -3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 1.4929 -3.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6766 2.4771 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1579 1.1058 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8334 3.5245 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 67 1 0 0 0 0
2 18 1 0 0 0 0
2 68 1 0 0 0 0
3 19 1 0 0 0 0
3 69 1 0 0 0 0
4 25 1 0 0 0 0
4 70 1 0 0 0 0
5 28 1 0 0 0 0
5 73 1 0 0 0 0
6 31 1 0 0 0 0
6 35 1 0 0 0 0
7 33 1 0 0 0 0
7 36 1 0 0 0 0
8 35 1 0 0 0 0
8 39 1 0 0 0 0
9 36 2 0 0 0 0
10 37 1 0 0 0 0
10 80 1 0 0 0 0
11 38 1 0 0 0 0
11 84 1 0 0 0 0
12 40 1 0 0 0 0
12 85 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 32 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 30 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 36 1 0 0 0 0
34 74 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
37 38 1 0 0 0 0
37 76 1 0 0 0 0
38 40 1 0 0 0 0
38 77 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16-,17-,18-,19-,21-,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1
4.3 InChlKey
LPMXVESGRSUGHW-KJBBWXNNSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)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
