3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104110 0 1 0 0 0 0 0999 V2000
-6.1920 -2.5469 1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 -3.7320 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2016 -0.9651 -2.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 -0.7662 -1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5208 3.6918 -0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 0.4998 0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2419 4.0864 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -2.8722 -1.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -2.3818 1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7616 0.6760 -0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8819 0.0311 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8401 3.1457 -1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6506 2.9444 -1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1547 1.6686 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1971 -1.4882 2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 -1.1508 0.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7742 -1.1891 1.2649 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1891 -1.5090 -0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7917 -0.4042 0.3897 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6750 -1.4936 -1.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7491 -2.3427 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1628 -0.6085 -1.6014 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6024 -0.7027 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4736 1.0637 0.7879 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3862 -2.0733 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 -0.4655 2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 -1.9584 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2338 0.9973 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1227 -0.0388 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -2.2236 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2628 -0.7717 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 -2.1089 -2.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 0.0346 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 -0.7810 -0.8405 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4827 2.0924 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3828 2.8232 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5509 2.4783 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -0.8239 -0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2212 3.5018 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 -1.5324 -0.8101 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8968 -1.5267 0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8024 0.5286 1.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1293 -0.1136 0.7709 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9749 1.9847 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0393 1.1418 0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6416 1.9780 -0.9291 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0753 2.3984 -0.6083 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1730 0.4309 0.9592 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9093 1.2058 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9279 -0.8322 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -0.1268 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 -2.5455 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 0.4333 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2444 -0.0547 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9651 -1.7179 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5198 1.3754 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -3.1159 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 -1.8201 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 -0.5288 3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7018 -0.9121 3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 -0.9397 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -2.6243 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0808 1.3077 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 1.6478 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 0.4805 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 0.5400 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0332 -2.7636 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 -2.7653 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5205 -0.5511 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4546 -1.8386 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9701 -0.2327 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2384 -3.0152 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 -2.3895 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 -1.4055 -3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -0.2983 -2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 1.0810 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2032 -0.2905 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1876 -2.9480 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -4.2382 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 -0.3146 -3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 3.4303 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4514 2.1725 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9109 2.1360 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -1.3908 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -1.0250 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 -1.9401 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -0.0247 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 -0.1810 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 -3.2963 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 2.6104 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 2.3925 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 2.0836 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 -2.3950 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8981 1.7571 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6060 1.4242 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0909 3.2032 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0436 1.0491 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1291 0.5509 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 3.6453 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9274 -0.5999 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0127 -1.5221 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6695 2.2455 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9698 2.2453 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6921 -2.2909 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 78 1 0 0 0 0
2 21 1 0 0 0 0
2 79 1 0 0 0 0
3 22 1 0 0 0 0
3 80 1 0 0 0 0
4 34 1 0 0 0 0
4 38 1 0 0 0 0
5 36 1 0 0 0 0
5 39 1 0 0 0 0
6 38 1 0 0 0 0
6 42 1 0 0 0 0
7 39 2 0 0 0 0
8 40 1 0 0 0 0
8 89 1 0 0 0 0
9 41 1 0 0 0 0
9 93 1 0 0 0 0
10 43 1 0 0 0 0
10 45 1 0 0 0 0
11 45 1 0 0 0 0
11 48 1 0 0 0 0
12 46 1 0 0 0 0
12 99 1 0 0 0 0
13 47 1 0 0 0 0
13102 1 0 0 0 0
14 49 1 0 0 0 0
14103 1 0 0 0 0
15 50 1 0 0 0 0
15104 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 32 1 0 0 0 0
21 27 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 35 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 34 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 39 1 0 0 0 0
37 83 1 0 0 0 0
38 40 1 0 0 0 0
38 84 1 0 0 0 0
40 41 1 0 0 0 0
40 85 1 0 0 0 0
41 43 1 0 0 0 0
41 86 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 87 1 0 0 0 0
43 88 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
45 46 1 0 0 0 0
45 94 1 0 0 0 0
46 47 1 0 0 0 0
46 95 1 0 0 0 0
47 49 1 0 0 0 0
47 96 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 97 1 0 0 0 0
49 98 1 0 0 0 0
50100 1 0 0 0 0
50101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5S,8S,9R,10R,11S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-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/C35H54O15/c1-15-29(50-31-27(42)25(40)24(39)21(13-36)49-31)26(41)28(43)30(47-15)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20+,21+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+/m1/s1
4.3 InChlKey
HZPHLEDGOKBFMS-SGSVQTQWSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[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)C)O)O)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
