3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
3.4414 -1.4048 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 2.2561 -0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1799 -0.1590 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0274 -0.8851 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8696 1.4514 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1108 3.7028 0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9797 -0.7045 -2.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 -1.3804 -1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2435 -0.9082 -1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5795 0.5533 0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 -0.7188 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3531 -1.3996 -0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5797 -0.7954 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5353 -0.9731 1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8815 -1.6663 1.1051 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6499 -1.4267 -0.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6647 0.3152 0.8097 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7022 -0.4198 2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -1.1863 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7195 0.7868 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 -1.2120 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8762 1.4450 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8277 -1.8663 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 -1.1199 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1943 -2.1892 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 0.0389 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 -3.1924 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 0.3327 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 0.5397 0.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9033 -0.1034 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0979 -0.6067 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 -0.0841 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 3.3632 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4537 -0.5824 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1665 0.5050 0.0218 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1179 -0.5579 -0.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0235 4.1205 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2919 0.0943 -1.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8887 2.1545 0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9502 1.1673 -0.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4690 3.2053 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0677 -0.4895 -2.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 -2.4792 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 0.1070 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 -2.0471 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 0.6959 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 -0.5935 3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 0.6492 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 -2.2496 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 -0.8324 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 1.2588 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8162 0.9500 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 -1.6432 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4298 -0.1473 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 2.0777 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3757 -1.6366 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -2.9559 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6598 -1.7383 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -1.2282 3.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 -2.2008 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 -2.9579 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 -2.5161 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 0.1099 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 0.7053 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 -3.4034 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 -3.6851 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 -3.6862 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 0.9986 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8542 0.5958 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 1.6180 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 -2.3617 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9188 -1.5266 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5318 0.1486 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 0.2152 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 1.0330 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4774 -1.2160 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8273 3.4881 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4680 5.0027 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 4.4493 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9038 0.5534 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4255 2.6688 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7286 1.6967 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0582 -0.8142 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6953 3.9334 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3002 3.7423 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8103 2.7643 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1795 1.2069 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6923 0.3628 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4674 -0.2493 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7313 -1.3198 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 71 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 29 1 0 0 0 0
3 35 1 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 35 1 0 0 0 0
5 39 1 0 0 0 0
6 33 2 0 0 0 0
7 34 2 0 0 0 0
8 36 1 0 0 0 0
8 83 1 0 0 0 0
9 38 1 0 0 0 0
9 42 1 0 0 0 0
10 40 1 0 0 0 0
10 87 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 43 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 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
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
33 37 1 0 0 0 0
35 36 1 0 0 0 0
35 75 1 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 40 1 0 0 0 0
38 80 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1
4.3 InChlKey
UZQOZJNEDXAJEZ-VZJXLKLWSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)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](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)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
