3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
7.5391 1.6682 -1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 -1.8594 0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 0.3824 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3381 -2.5202 -0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3845 -0.5963 0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5222 2.1114 -0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 3.7253 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 2.6241 1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 0.6812 -0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9951 -0.2715 0.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4868 -0.3732 0.7444 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8275 -0.9489 -0.5456 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8842 0.6130 -0.5612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7423 0.1089 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 0.2090 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 -0.1202 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1814 0.6613 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -1.2721 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8625 2.1415 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3273 -1.1555 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 -1.2161 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.3219 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4635 -1.2748 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -1.5458 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 -1.5064 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -1.6371 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -0.8714 -0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0867 -1.3293 -0.0587 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1041 -0.2591 -0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7104 1.1140 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2483 1.4163 -0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7847 2.6227 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 -1.2841 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 0.6243 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 -1.9597 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 -0.3342 -0.9772 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2163 -0.8518 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 0.7715 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 -0.5851 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4377 1.0465 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 0.8430 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 -0.6326 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0132 -0.0104 1.1906 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4757 1.6633 1.2828 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6548 -0.9596 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 -2.3061 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 2.6120 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 2.2190 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 2.7576 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 -0.2640 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 -2.0205 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4916 1.5817 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 -1.2013 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -1.6510 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -1.6022 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -0.7815 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1953 -1.5898 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2297 -0.2255 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 1.1612 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 1.5824 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2436 -2.3104 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3012 -0.6555 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3543 2.0865 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 4.5289 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 28 1 0 0 0 0
4 61 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 32 1 0 0 0 0
7 64 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
27 28 1 0 0 0 0
27 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
M ISO 3 36 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1/i7D2,17D
4.3 InChlKey
MUOHJTRCBBDUOW-NCKPPFHHSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
4.5 lsomeric SMILES
[2H][C@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)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
