3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-7.2601 1.7003 1.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0220 -0.1787 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -1.8664 -0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 0.3756 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 -2.5184 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6299 -0.5965 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 2.1136 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 3.7203 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 2.6108 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 0.7073 0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7479 -0.2553 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2428 -0.3676 -0.6559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5686 -0.9356 0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6190 0.6362 0.6868 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4617 0.1378 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6566 0.2188 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9340 0.6925 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9465 -0.0977 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 -1.2796 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 2.1641 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 -1.1474 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 -1.2347 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 -1.3295 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -1.2552 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 -1.5589 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 -1.4920 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 -1.6394 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 -0.8744 0.3454 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3369 -1.3319 0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3611 -0.2581 0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9533 1.1116 -0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4976 1.4133 0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0156 2.6150 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 -1.2642 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 0.6261 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9766 -1.9441 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9845 -0.2996 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 -0.8200 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6489 0.8051 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 1.0561 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8533 -0.5782 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2240 1.6953 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 0.8636 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 -0.6057 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -0.9728 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -2.3098 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 2.2366 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0306 2.6319 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 2.7855 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 -0.2898 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 -2.0487 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2153 1.6168 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7500 -1.0841 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 -1.1686 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 -1.6765 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -1.5784 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 -0.7817 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 -1.5935 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 -0.2217 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 1.1405 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 1.5854 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5211 -2.7833 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2536 0.1092 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5961 2.9544 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 4.5208 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 52 1 0 0 0 0
2 17 1 0 0 0 0
2 53 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 62 1 0 0 0 0
6 30 1 0 0 0 0
6 63 1 0 0 0 0
7 31 1 0 0 0 0
7 64 1 0 0 0 0
8 33 1 0 0 0 0
8 65 1 0 0 0 0
9 33 2 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 20 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
4.3 InChlKey
UZKIAJMSMKLBQE-JRSYHJKYSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
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
