3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
112116 0 1 0 0 0 0 0999 V2000
-3.1409 1.2360 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 -1.1146 -2.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 0.9962 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 3.1815 0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4298 -0.2680 -2.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 3.2050 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3692 -0.9627 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3232 1.4157 -2.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8014 -0.0244 1.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8043 -1.1159 -2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5995 -2.6790 0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -3.7179 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 -0.3159 1.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1302 -1.4057 0.8343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1912 -0.3900 2.2977 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8618 -0.6660 1.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4912 -0.8627 0.2897 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1480 1.0007 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -1.5202 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 -1.7823 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3562 0.6724 0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2061 0.6398 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2798 0.7835 3.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -0.4526 3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 -2.8079 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9656 -1.4510 -1.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3576 1.9041 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -1.2224 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 0.4722 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9378 1.9204 2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 3.1184 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 1.2081 -0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4287 2.7194 -0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0342 -2.9729 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -0.8678 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 4.3907 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 3.5286 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5090 -1.0666 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 2.5178 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 0.3043 -0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7967 -0.4635 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 2.9779 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8360 0.1255 -1.7038 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0425 -0.6583 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0026 -0.7404 -1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4372 -1.6983 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5037 -2.0188 -0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2488 0.0279 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3541 -2.1350 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 -2.9653 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 -1.2745 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 -1.1108 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 1.4340 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 1.7741 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 -0.6116 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 -2.3491 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -2.7404 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -1.9307 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 1.0774 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 0.8350 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 0.4032 3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 1.1925 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 -1.3424 3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 -0.5210 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 0.4091 3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 -2.8987 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -3.0160 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -3.6258 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6774 -0.4639 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -1.6135 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -2.0561 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 -0.5777 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 0.8445 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 2.8092 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 0.7974 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 3.2289 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -3.3402 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -3.3386 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 -3.4682 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 4.2217 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 4.7462 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 5.2093 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 2.7643 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 3.7378 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 4.4368 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -1.5646 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 -0.5948 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6320 -2.1424 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 2.7489 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1973 0.9150 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9854 -0.8899 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6276 0.6122 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 2.9706 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 3.9997 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 2.3300 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.3070 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6611 -0.1764 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 -1.1086 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1108 -2.6975 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0622 1.0996 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4838 -0.4090 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1365 -0.0523 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5819 -2.6097 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4544 -2.6918 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2885 -2.2426 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7334 1.8181 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5917 -0.1449 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 -2.7104 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6023 -3.5770 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2409 -1.6017 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -2.0864 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8528 -4.5123 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 39 1 0 0 0 0
2 26 1 0 0 0 0
2 86 1 0 0 0 0
3 32 1 0 0 0 0
3 40 1 0 0 0 0
4 33 1 0 0 0 0
4 89 1 0 0 0 0
5 35 2 0 0 0 0
6 39 2 0 0 0 0
7 40 1 0 0 0 0
7 46 1 0 0 0 0
8 43 1 0 0 0 0
8106 1 0 0 0 0
9 44 1 0 0 0 0
9107 1 0 0 0 0
10 45 1 0 0 0 0
10110 1 0 0 0 0
11 47 1 0 0 0 0
11111 1 0 0 0 0
12 50 1 0 0 0 0
12112 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 51 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 60 1 0 0 0 0
23 30 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 32 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
31 33 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 38 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 41 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
40 90 1 0 0 0 0
41 44 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 48 1 0 0 0 0
44 49 1 0 0 0 0
45 47 1 0 0 0 0
45 97 1 0 0 0 0
46 47 1 0 0 0 0
46 50 1 0 0 0 0
46 98 1 0 0 0 0
47 99 1 0 0 0 0
48100 1 0 0 0 0
48101 1 0 0 0 0
48102 1 0 0 0 0
49103 1 0 0 0 0
49104 1 0 0 0 0
49105 1 0 0 0 0
50108 1 0 0 0 0
50109 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,8R,9R,10S,13R,14R,16R,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3/t21-,22-,23-,24+,25-,27+,28-,29+,30-,31+,32+,35+,36-,37-,38-/m1/s1
4.3 InChlKey
VJWYQRXPCZNDKS-GNYSFIKVSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@]2([C@@H]3CC=C4[C@H]([C@@]3(CC[C@@]2([C@@H]1[C@@](C)(C(=O)CCC(C)(C)O)O)C)C)C[C@H]([C@@H](C4(C)C)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C
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
