3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
3.5103 -1.6655 -1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1135 -0.8644 -0.9964 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2025 1.0613 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6631 0.7788 -0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1517 -0.9166 -0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4788 -2.0911 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7980 0.6000 1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6228 1.6848 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8273 -0.0357 0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 0.2457 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5763 -0.7323 0.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2315 -0.1168 0.7599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5117 0.3945 -0.5081 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7606 -0.6497 -0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7701 0.6275 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8895 1.0758 -0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4772 -1.2960 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 1.2571 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 -1.3425 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6361 -1.1452 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 1.5299 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 0.2372 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 0.0694 -0.9809 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7462 1.1842 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 -0.7528 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 2.4896 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 0.5592 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 1.5717 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 0.6173 -0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9064 0.7061 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 -0.5071 -0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2294 -1.5584 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0640 -0.0254 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3896 -1.2064 0.7806 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6608 1.1995 0.5567 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8512 0.2319 0.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4398 0.5308 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0819 2.6153 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9852 -2.0493 -0.4804 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5805 -0.4139 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3366 -1.6250 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1115 -2.8339 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5726 0.5602 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -1.5788 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 0.7203 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -0.5057 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 -0.2499 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 1.3405 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -2.2923 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 -0.6512 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 2.2494 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 1.4195 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -0.8167 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -2.3795 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 -1.2861 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -2.1219 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 1.3203 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 2.0674 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 2.2375 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2510 0.8723 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 0.2210 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 1.9167 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 -1.3268 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 3.1835 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 2.4738 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 2.9374 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5819 -0.1738 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2063 1.5171 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 1.5612 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 2.6035 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -1.2657 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 -0.3791 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 0.0296 -3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 1.0214 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 1.6133 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7071 -0.4911 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5961 -1.6358 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8339 -2.5537 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7057 -0.5535 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0970 -1.3371 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2159 1.2431 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3677 0.2831 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2113 3.2802 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8183 3.0199 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5062 2.6395 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4921 -2.6810 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1598 -2.9971 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3486 0.5723 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1446 -2.3507 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5686 -2.2233 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7126 -3.7394 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1208 -3.1259 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0728 1.4555 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5438 0.8628 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7514 -0.1510 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 71 1 0 0 0 0
2 23 1 0 0 0 0
2 31 1 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 31 1 0 0 0 0
4 35 1 0 0 0 0
5 33 1 0 0 0 0
5 39 1 0 0 0 0
6 34 1 0 0 0 0
6 87 1 0 0 0 0
7 36 1 0 0 0 0
7 88 1 0 0 0 0
8 37 2 0 0 0 0
9 40 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 30 1 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 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
32 78 1 0 0 0 0
33 37 1 0 0 0 0
33 79 1 0 0 0 0
34 36 1 0 0 0 0
34 80 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
37 40 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
39 86 1 0 0 0 0
40 41 2 0 0 0 0
41 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
4.2 InChl
InChI=1S/C34H52O9/c1-18-15-27(39-6)30(37)31(40-18)43-22-9-12-32(4)21(16-22)7-8-23-24(32)10-13-33(5)25(23)11-14-34(33,38)20(3)42-28-17-26(35)29(36)19(2)41-28/h7,15,18-20,22-26,28-29,31,35-36,38H,8-14,16-17H2,1-6H3/t18-,19-,20+,22+,23-,24+,25+,26-,28+,29-,31+,32+,33+,34+/m1/s1
4.3 InChlKey
CGUNKFNCRCGQRL-OIFJRFLVSA-N
4.4 Canonical SMILES
CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)O)O)C)C)OC
4.5 lsomeric SMILES
C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)OC
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
