3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-0.3030 -2.1302 -1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 0.1871 1.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 2.6668 1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0655 0.1103 -0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8678 -1.9906 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 0.1221 2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -0.2211 -0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2307 -0.3903 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5757 0.7976 -0.9399 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8658 0.9833 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -1.6698 -0.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0741 -1.4204 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7593 -0.5894 -0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9464 0.3685 0.4443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4041 2.0902 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 1.8663 0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5194 2.1168 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 0.7666 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 1.8949 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 -0.5639 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 -1.1053 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 -1.6250 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 -0.2918 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 0.9903 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 -1.4095 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -1.4697 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0537 -0.0837 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1995 -0.1141 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 0.5418 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 -2.4792 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -1.2774 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -2.3253 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 2.8769 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 2.4582 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 2.1131 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0911 3.1086 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9598 1.6831 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 2.8343 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 -1.4713 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 0.2439 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 -0.7295 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -0.5437 -2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -1.0278 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 -2.1621 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -2.6323 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 -2.9375 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 0.7915 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 1.9691 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 3.5981 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 -2.2002 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -2.2582 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 -1.1597 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0009 -2.7607 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 46 1 0 0 0 0
2 14 1 0 0 0 0
2 47 1 0 0 0 0
3 16 1 0 0 0 0
3 49 1 0 0 0 0
4 23 2 0 0 0 0
5 26 1 0 0 0 0
5 53 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,11S,13S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H26O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-8,13,15-16,18,22,24-25,27H,3-4,9-10H2,1-2H3/t13-,15-,16+,18+,19-,20-,21-/m0/s1
4.3 InChlKey
DIGGLNJQCGHXQV-XUPWNSBFSA-N
4.4 Canonical SMILES
CC12CC(C3C(C1=CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O
4.5 lsomeric SMILES
C[C@]12C[C@@H]([C@H]3[C@H](C1=C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)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
