3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
3.7073 -2.9399 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -0.4590 1.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 0.4359 -0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -1.4711 -2.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2695 1.4922 -0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 1.3921 1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0486 3.3955 0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4539 -1.0884 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7187 -0.4221 -1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8025 1.3669 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 -1.6022 0.3520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7437 -1.5289 -0.0579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1567 -0.6163 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1871 -0.0751 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3166 -0.0408 -0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1626 -0.9699 0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4650 -0.6888 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5481 0.8070 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 0.8373 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 -1.2675 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -2.4418 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -2.4042 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 -0.7617 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 1.3969 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 -0.9465 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -1.0703 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 1.4408 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 0.4734 0.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3922 -0.4881 -1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4685 0.3970 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5522 0.2573 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 1.5729 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4854 0.1857 0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6816 2.2804 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6808 -0.6046 0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5502 0.2844 -0.8297 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6618 2.2730 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9177 1.5985 -0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6793 -1.9393 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2188 0.3187 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9714 -1.6443 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1454 1.4737 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 1.2468 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 1.8751 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0901 0.5541 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4174 -2.1361 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 -0.4787 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -2.1519 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -3.4810 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 -2.9929 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 -2.9217 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.1872 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 -1.4566 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 2.0535 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 1.8330 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -1.5624 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -1.4064 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 -2.0000 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 -0.3143 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -1.2475 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7793 2.4608 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5610 1.2222 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 0.8571 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -3.5279 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 0.1425 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -1.0304 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2304 -0.5670 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 0.1499 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 1.9867 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -0.4197 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3497 -1.4778 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9864 0.5145 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 2.6198 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 3.1440 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4440 2.2568 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8859 -1.6820 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2434 0.1728 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0271 2.2312 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 64 1 0 0 0 0
2 16 1 0 0 0 0
2 66 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 31 1 0 0 0 0
5 34 1 0 0 0 0
6 33 1 0 0 0 0
6 37 1 0 0 0 0
7 34 2 0 0 0 0
8 35 1 0 0 0 0
8 76 1 0 0 0 0
9 36 1 0 0 0 0
9 77 1 0 0 0 0
10 38 1 0 0 0 0
10 78 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 40 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 23 1 0 0 0 0
17 30 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
33 70 1 0 0 0 0
35 36 1 0 0 0 0
35 71 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S,8S,9R,10R,13S,14R,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-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/C28H40O10/c1-25-6-3-18-19(28(25,35)9-5-17(25)15-10-21(31)36-12-15)4-8-27(34)11-16(2-7-26(18,27)14-29)38-24-23(33)22(32)20(30)13-37-24/h10,14,16-20,22-24,30,32-35H,2-9,11-13H2,1H3/t16-,17-,18-,19+,20+,22+,23+,24-,25+,26-,27+,28-/m1/s1
4.3 InChlKey
XMNREHIXCIWCGI-RPPHFCPNSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@@H]([C@@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@]3(CC[C@H](C5)O[C@@H]6[C@H]([C@H]([C@H](CO6)O)O)O)C=O)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
