3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108112 0 1 0 0 0 0 0999 V2000
1.4560 0.9216 -2.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 2.4036 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9663 2.4341 -1.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 1.1300 -1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3062 -0.3577 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3780 -0.7597 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6430 1.8496 1.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0169 -0.4787 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2585 -0.4769 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9737 2.5769 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 0.6002 -0.6559 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6905 0.3468 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4612 -0.7185 -0.4914 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4709 -0.8477 -0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0382 -0.5896 -0.9824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6626 0.6372 -0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7397 -0.7801 0.2567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2147 -1.9580 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6258 -2.1155 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 1.4632 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5826 1.7843 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8817 1.9515 -0.4021 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0654 0.7311 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 -1.8565 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 0.8049 -0.4337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8542 -0.7071 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -0.5020 -2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9318 -1.6244 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3640 -1.7170 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 -0.4805 -0.0255 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5598 -3.1082 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0910 -1.4121 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9892 0.2195 0.8272 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2824 -0.9244 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1989 1.0216 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4395 -0.7059 1.3406 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3484 0.1165 -0.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8894 0.7797 1.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3386 -1.6987 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6264 -1.0049 0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5954 -1.6342 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4086 1.2794 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8117 1.7298 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7296 2.6710 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7454 0.5078 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5716 -1.5021 2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 0.1074 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 -0.8932 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5602 0.4038 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 -1.0838 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 -2.8716 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -1.9114 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 -2.9892 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -2.3525 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 1.9985 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 2.7162 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 1.6488 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 2.7209 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 1.0068 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8084 1.0102 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -2.7342 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 -2.0793 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 1.6378 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 0.1902 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -1.5657 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 -0.6692 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 -0.4826 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -1.3779 -2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 0.3772 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2602 -1.3325 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -2.6102 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 -1.6956 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -0.6496 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 1.7692 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 3.0488 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 3.2663 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4618 -3.7329 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -3.4098 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 -3.3683 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9294 -1.6679 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 1.9590 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3335 0.9188 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4408 -0.6807 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8435 1.6955 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1297 -1.0023 2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2839 0.6637 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7221 0.8283 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8995 -2.2360 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4789 -2.4533 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2944 -1.7421 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4766 -1.4450 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3082 -2.6820 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8852 -1.5283 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1907 0.6369 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6048 1.3566 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9806 1.8382 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4096 1.3535 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2237 2.7266 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6833 2.1528 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7491 3.5363 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6209 3.0460 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9160 0.0492 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6951 0.8103 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4103 1.3743 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7067 2.5080 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7196 -1.7071 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9289 -2.4162 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3771 -1.1287 3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 74 1 0 0 0 0
2 20 1 0 0 0 0
2 75 1 0 0 0 0
3 22 1 0 0 0 0
3 76 1 0 0 0 0
4 25 1 0 0 0 0
4 81 1 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 33 1 0 0 0 0
6 39 1 0 0 0 0
7 35 1 0 0 0 0
7 44 1 0 0 0 0
8 37 1 0 0 0 0
8 45 1 0 0 0 0
9 40 1 0 0 0 0
9 46 1 0 0 0 0
10 42 1 0 0 0 0
10105 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 15 1 0 0 0 0
13 18 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
17 50 1 0 0 0 0
18 19 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 23 1 0 0 0 0
20 55 1 0 0 0 0
21 22 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
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 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 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 34 2 0 0 0 0
32 80 1 0 0 0 0
33 35 1 0 0 0 0
33 82 1 0 0 0 0
34 36 1 0 0 0 0
34 83 1 0 0 0 0
35 37 1 0 0 0 0
35 84 1 0 0 0 0
36 38 1 0 0 0 0
36 41 1 0 0 0 0
36 85 1 0 0 0 0
37 40 1 0 0 0 0
37 86 1 0 0 0 0
38 42 1 0 0 0 0
38 43 1 0 0 0 0
38 87 1 0 0 0 0
39 40 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
44 99 1 0 0 0 0
44100 1 0 0 0 0
44101 1 0 0 0 0
45102 1 0 0 0 0
45103 1 0 0 0 0
45104 1 0 0 0 0
46106 1 0 0 0 0
46107 1 0 0 0 0
46108 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
4.2 InChl
InChI=1S/C36H62O10/c1-19(21(3)17-37)9-10-20(2)22-15-23(38)32-34(22,4)14-12-27-35(5)13-11-25(29(40)28(35)24(39)16-36(27,32)41)46-33-31(44-8)30(43-7)26(42-6)18-45-33/h9-10,19-33,37-41H,11-18H2,1-8H3/b10-9+/t19-,20-,21-,22-,23+,24-,25+,26-,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+/m1/s1
4.3 InChlKey
XCYCRCOUYTYMIM-RBISXYCQSA-N
4.4 Canonical SMILES
C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)OC)OC)OC)C)O)O)C)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
