3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
3.9172 -1.4473 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 0.0290 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6813 -1.6819 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1848 0.2702 -1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7594 -1.5247 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9598 -2.4582 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4739 -1.8626 1.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1187 0.8587 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1423 -0.3277 -0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8916 0.9999 0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7353 -0.4178 0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8497 0.8316 0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5753 0.7359 0.8791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0329 1.0063 -0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9564 2.2128 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 2.1149 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 -0.4035 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 -1.7004 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 0.3448 -2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -0.6179 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 1.0922 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3482 -1.8372 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 1.9072 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 0.8500 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 0.2918 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 1.6736 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 -0.7453 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 0.3989 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3587 1.0505 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5002 -1.0158 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5043 0.4626 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4554 -0.6397 -0.6486 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7080 -0.9842 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 -1.6396 0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5174 -0.9172 0.7702 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1835 1.0255 -0.7861 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2184 0.1006 -0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8209 1.9641 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -0.4993 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 0.8753 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 2.0390 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7527 2.3270 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 3.1400 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 2.1665 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 2.9994 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 0.0726 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.4394 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 -2.5840 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 -1.7013 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 -0.2950 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 1.1317 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 0.2723 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 2.0320 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 1.0577 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -1.9820 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -2.7461 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 2.0461 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1796 2.8523 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -1.4860 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 0.1460 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 1.8554 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 0.6443 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 1.6266 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 2.5254 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 -1.7387 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 0.6141 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2193 2.1132 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8316 -1.7310 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3077 1.0267 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 -1.2064 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8623 -2.3029 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1041 -0.4138 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6969 1.6502 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8158 -0.4258 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3093 -1.8784 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3276 1.3971 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5420 2.6425 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0510 2.5677 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1756 -1.3648 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6758 1.3871 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 32 1 0 0 0 0
4 36 1 0 0 0 0
5 33 2 0 0 0 0
6 34 1 0 0 0 0
6 75 1 0 0 0 0
7 35 1 0 0 0 0
7 79 1 0 0 0 0
8 37 1 0 0 0 0
8 80 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 27 2 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
25 30 2 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 2 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
4.2 InChl
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
4.3 InChlKey
MYEJFUXQJGHEQK-ALRJYLEOSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)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
