3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-5.3389 -0.3930 -0.5196 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 -2.8295 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 0.5585 -1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 -2.0270 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6485 3.7427 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2253 2.1193 0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2860 -0.0180 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 -1.0061 1.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3713 -2.2660 0.2632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7235 -0.0965 0.8079 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0522 -0.8762 0.6113 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2593 0.1001 0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7143 -2.9669 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8527 -2.0425 -0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8245 -0.2629 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 -1.7106 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 -0.5749 -0.5702 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8581 0.9950 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 1.4626 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 -3.2987 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 1.4366 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 0.3316 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5850 -0.4933 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -0.9288 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4078 1.3883 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4856 2.6274 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 2.6728 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 0.1409 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 1.1016 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6660 0.9600 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6562 2.1535 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -1.3008 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 0.4215 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 -1.3294 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -3.4874 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 -3.7613 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -1.6672 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 0.8103 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5752 -0.6615 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 -2.5049 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 -1.2986 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 1.8695 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 0.6600 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -4.1737 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -3.6492 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 -2.8980 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2782 2.4135 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 0.7447 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3988 0.6440 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6440 -0.5957 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9039 -1.3679 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 -0.7979 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4074 0.2303 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3181 1.6057 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 1.0334 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 -3.1711 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 3.5739 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 1.3486 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 0.3822 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 1.0327 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 1.9467 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8750 1.2805 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9695 3.1255 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0464 2.0405 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0478 1.3693 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 56 1 0 0 0 0
3 17 1 0 0 0 0
3 58 1 0 0 0 0
4 24 2 0 0 0 0
5 27 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 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 24 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[2-[(10R,13R,16R)-11,16-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-oxoethyl]sulfanylacetate
4.2 InChl
InChI=1S/C24H34O6S/c1-22-10-18(26)21-16(5-4-14-8-15(25)6-7-23(14,21)2)17(22)9-24(29,13-22)19(27)11-31-12-20(28)30-3/h8,16-18,21,26,29H,4-7,9-13H2,1-3H3/t16?,17?,18?,21?,22-,23+,24-/m1/s1
4.3 InChlKey
RSOVQQJKSMPCRP-VVQQXKETSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C=C1CCC3C2C(C[C@]4(C3C[C@@](C4)(C(=O)CSCC(=O)OC)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
