3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
7.7272 -1.9510 0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 1.2587 -0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9477 -0.5756 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3371 2.8322 0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1008 1.8337 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1697 -1.0060 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -3.2692 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 -2.8232 -1.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 0.4605 0.2664 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6402 -1.0146 -0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8855 0.8001 -0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8587 -0.0727 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6958 -1.8867 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 1.2380 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -1.5815 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 2.2755 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0922 -0.9792 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6766 0.4172 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -1.4389 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 0.2691 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 2.5653 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 1.5345 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 -0.6254 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 1.8492 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 -0.2969 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 0.9384 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 0.6759 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7414 1.6427 0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9432 1.0319 0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2355 -0.3824 0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9618 -1.2178 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1828 -2.5019 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 0.6186 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 0.5757 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 0.2065 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 -1.7203 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 -2.9504 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5263 2.2640 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5118 1.2864 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 -1.9677 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 -2.1540 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 2.9273 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 2.5236 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9817 0.7676 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5199 0.4257 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 -1.3533 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 -0.8531 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 -2.4860 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2994 2.6070 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8355 3.5548 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -1.5964 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 2.8164 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -1.0520 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 0.5378 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 1.9363 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7899 1.0261 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7022 -0.3275 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 -1.4559 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 2.5931 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8952 2.7358 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4436 -1.8466 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2565 -4.1170 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 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 59 1 0 0 0 0
5 29 1 0 0 0 0
5 60 1 0 0 0 0
6 30 1 0 0 0 0
6 61 1 0 0 0 0
7 32 1 0 0 0 0
7 62 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 19 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 15 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 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 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
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)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
4.3 InChlKey
FJAZVHYPASAQKM-JBAURARKSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=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]1CCC2=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
