3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
8.8371 -0.0956 -0.6478 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -1.0363 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 1.8457 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 0.4365 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 -3.1816 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9933 -0.2699 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6665 -2.6390 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5620 -0.0598 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7893 2.5155 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 2.7067 1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3517 -0.5574 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8843 1.3209 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3257 -1.0370 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 1.0470 -0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0926 -0.3092 0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5980 -0.5381 -0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8655 0.9340 -0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3473 0.5791 0.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8767 -1.3095 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 2.1595 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -0.5210 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8789 1.9913 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -1.9026 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 1.2285 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 0.3591 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 -2.1251 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 -0.9312 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 1.4093 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 -0.8253 -0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7820 -1.1254 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 -1.9554 0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1330 1.2006 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6486 -0.0655 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8462 -1.7293 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2933 0.7142 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2935 -0.3076 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5770 2.0739 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1331 -0.3105 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 -0.4937 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 1.1137 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 0.4810 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 -2.2124 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 -1.6110 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 3.1451 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 2.1503 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 -0.5929 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 2.2218 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 2.7532 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 -1.9562 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -2.7137 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 1.1752 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 0.4749 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 2.2086 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -2.3692 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 -2.9919 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 1.6787 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 2.4115 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5131 -0.8554 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 -2.1168 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 -2.0491 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 2.0344 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0193 -1.9436 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2842 0.7858 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 -0.2093 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 -3.9032 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 -3.5394 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4580 -0.1388 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9952 3.4072 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7027 -0.1743 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
1 12 2 0 0 0 0
1 13 2 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 56 1 0 0 0 0
4 29 1 0 0 0 0
4 35 1 0 0 0 0
5 31 1 0 0 0 0
5 65 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 66 1 0 0 0 0
8 36 1 0 0 0 0
8 67 1 0 0 0 0
9 37 1 0 0 0 0
9 68 1 0 0 0 0
10 37 2 0 0 0 0
11 69 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 33 2 0 0 0 0
30 59 1 0 0 0 0
31 34 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
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
4.3 InChlKey
ATNWFRGUDKUYOG-SUPAOECSSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=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
