3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-3.8547 -1.4873 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -1.4598 -1.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1076 0.0851 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 0.8670 -3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5976 -1.3917 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8656 0.3681 1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7296 -2.2790 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6948 -1.2078 -0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8096 -1.4959 -1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3606 1.2427 -0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -0.3739 0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6214 -0.6387 -0.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6482 0.5710 -0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6715 0.9519 -0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7115 0.2760 -1.1142 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 -1.0470 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3508 1.8530 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 2.1223 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7709 1.1635 0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9581 -1.9108 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -0.2560 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 -2.2218 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 0.6182 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 1.4425 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -0.8611 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 0.9027 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 1.6175 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8975 0.3345 0.9730 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4417 0.1500 -2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 0.4932 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1254 1.2421 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3655 -0.7664 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0704 -0.5617 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3176 0.6920 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -1.4667 0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6008 -0.7022 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8844 -0.6393 -0.6580 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6852 1.2175 1.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6561 0.3935 0.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4194 2.1625 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 -0.8462 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 0.7392 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 2.7225 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 1.8008 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 3.0379 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 2.3509 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 2.2364 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 -1.8132 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 -2.7710 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 -1.2351 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 0.2191 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 -2.5348 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -3.1028 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 1.4620 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 0.0944 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 1.2624 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 2.3931 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -1.7764 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -0.7267 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 1.8494 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 0.7278 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 0.1029 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 1.9457 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 2.4162 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 0.5060 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 -0.6460 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 -1.6488 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -2.2703 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9277 2.2662 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7260 -1.4645 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 -1.1935 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1018 1.2491 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3569 -2.1389 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3035 -0.1317 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0391 1.8325 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 -0.1104 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -2.8352 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0409 2.8776 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7026 2.7215 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0555 1.6027 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 -2.1456 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7060 1.7177 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 67 1 0 0 0 0
2 16 1 0 0 0 0
2 68 1 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 29 2 0 0 0 0
5 32 1 0 0 0 0
5 36 1 0 0 0 0
6 33 1 0 0 0 0
6 38 1 0 0 0 0
7 35 1 0 0 0 0
7 77 1 0 0 0 0
8 36 2 0 0 0 0
9 37 1 0 0 0 0
9 81 1 0 0 0 0
10 39 1 0 0 0 0
10 82 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 34 2 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 75 1 0 0 0 0
39 76 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChl
InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28-,29-,30-/m0/s1
4.3 InChlKey
HNNFRQFXBWSJBX-MTUTWWBMSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)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]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=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
