3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
107112 0 1 0 0 0 0 0999 V2000
-5.0973 1.0395 -0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 -4.5212 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 -4.5406 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 0.1654 0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -0.7620 -1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4458 2.9934 -1.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 2.0466 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6068 1.7289 2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 4.5699 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 5.5390 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 2.8588 -3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 -1.8738 1.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0584 -1.2111 -0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7430 -1.7289 0.8912 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3200 -2.3683 -0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2240 -2.0897 -0.8146 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5129 -1.2332 0.4831 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0919 -1.9492 0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7961 -2.0412 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -1.0970 2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2929 -2.0714 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.2734 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3438 -0.8924 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 -2.8064 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 -0.3303 -0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7452 -3.2425 -1.7358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6481 -2.1347 0.3336 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6479 -3.3825 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 0.2706 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -0.7568 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0288 -3.2837 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2599 -3.2291 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 -0.4128 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5871 -0.6495 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 -2.3082 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4350 0.9934 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 1.8138 0.4808 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2452 -0.8487 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2255 3.1731 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3711 4.0243 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 3.9136 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 1.4421 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6193 2.3037 1.5545 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0167 3.7401 1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1088 3.3213 -1.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1564 4.2984 0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1639 3.8027 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5015 -0.6609 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -3.4471 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 -2.2535 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -0.9177 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 -1.6451 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 -3.0654 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 -1.6229 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -0.1243 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 -2.8125 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -1.1030 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 -3.0663 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -1.4578 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 -1.5669 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 0.1292 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 -2.8131 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -3.8505 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 -3.1661 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -4.0376 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -3.5602 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2556 -3.7578 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8420 0.9417 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 0.6718 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 0.3747 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 -0.8221 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 0.0716 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -0.4717 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 -3.2465 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 -2.3572 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -4.1111 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8564 -0.6437 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5588 -1.1647 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 -0.2063 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4853 -0.2045 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6492 -1.7260 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 -3.2910 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 -1.5567 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 -2.2188 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8593 1.1123 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2166 1.2355 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 1.9272 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 -5.1950 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 -5.2385 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3805 5.0166 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3472 3.5802 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2834 4.1565 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 4.8994 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0765 3.3754 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 4.0553 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 1.3146 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4892 3.8726 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 2.2876 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 3.8030 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1051 3.1910 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 4.5000 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 1.7322 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 3.8696 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 4.7757 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 4.5212 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 5.3687 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 3.1811 -3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 37 1 0 0 0 0
2 26 1 0 0 0 0
2 88 1 0 0 0 0
3 31 1 0 0 0 0
3 89 1 0 0 0 0
4 38 1 0 0 0 0
4 42 1 0 0 0 0
5 38 2 0 0 0 0
6 39 1 0 0 0 0
6 97 1 0 0 0 0
7 42 1 0 0 0 0
7 45 1 0 0 0 0
8 43 1 0 0 0 0
8102 1 0 0 0 0
9 44 1 0 0 0 0
9105 1 0 0 0 0
10 46 1 0 0 0 0
10106 1 0 0 0 0
11 47 1 0 0 0 0
11107 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 50 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 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
21 57 1 0 0 0 0
22 24 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 62 1 0 0 0 0
24 63 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
26 32 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 35 1 0 0 0 0
27 38 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 36 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
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 37 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 39 1 0 0 0 0
37 87 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
42 43 1 0 0 0 0
42 96 1 0 0 0 0
43 44 1 0 0 0 0
43 98 1 0 0 0 0
44 46 1 0 0 0 0
44 99 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45100 1 0 0 0 0
46101 1 0 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3S,4S,5R,8S,9R,10S,13S,14R,17R)-1,3-dihydroxy-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
4.2 InChl
InChI=1S/C36H60O11/c1-31(2,44)25-12-15-34(5,47-25)21-11-14-32(3)18-8-9-22-35(6,19(18)10-13-33(21,32)4)23(38)16-24(39)36(22,7)30(43)46-29-28(42)27(41)26(40)20(17-37)45-29/h18-29,37-42,44H,8-17H2,1-7H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,32+,33-,34+,35-,36-/m0/s1
4.3 InChlKey
RMRBTLGKWDDWSB-ADTBATTLSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]([C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@]3([C@@H](C[C@@H]([C@@]4(C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)C)C)[C@]6(CC[C@@H](O6)C(C)(C)O)C
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
