3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
110114 0 1 0 0 0 0 0999 V2000
-1.5090 4.1277 -1.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 4.3294 -1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 -0.1662 0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 0.3529 -1.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 0.0390 -1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8160 -2.3874 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -2.2590 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 -2.2902 -2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4431 -1.4037 2.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 -4.1834 2.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0870 -5.6530 0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -3.5433 -2.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 2.0617 1.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5751 1.2008 0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1302 1.8389 1.1042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0179 2.1965 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4718 1.8223 -0.9797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9013 1.3580 1.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5781 1.9198 0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5697 1.7673 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 1.5418 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1581 1.6991 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 2.5774 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 1.3080 3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 2.9891 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 2.7652 -2.1871 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0687 2.0326 -0.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9362 3.5933 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 -0.3176 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 0.3622 1.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4784 0.3601 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 2.9685 -1.5530 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2397 2.6788 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 2.4440 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 0.4256 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5725 0.6550 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2077 0.6170 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 -0.2430 -0.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8729 -1.7664 -0.2968 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9666 -1.5035 0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2041 -2.4925 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3198 -2.1098 1.5053 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3598 -1.9075 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1057 -4.0006 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -3.5933 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3307 -3.6053 -0.7552 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6152 -4.3393 0.5573 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2021 -4.2667 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 0.7753 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 3.2891 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 2.3543 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 0.9780 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 1.2207 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 2.8021 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 0.5982 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 2.2381 3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 2.2695 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 0.6567 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 3.4744 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 1.9123 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 2.0861 3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 0.3444 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 3.1550 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 3.9543 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1321 2.5127 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 4.0765 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 3.8029 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 4.1352 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 -0.8089 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 -0.8574 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 -0.5080 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.6586 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 0.0217 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -0.3392 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 0.2434 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 2.8652 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 3.4244 -3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 1.7030 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0950 2.3067 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 1.8554 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9468 3.4983 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5586 1.4762 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7407 -0.0242 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6828 1.5798 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9136 0.6324 3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9693 -0.1642 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 4.6598 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 4.8890 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 0.2545 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6552 -1.9579 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -1.4853 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0615 -0.2666 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 -1.9667 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 -2.1770 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5714 -0.8704 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2883 -2.4598 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1495 -1.9494 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3609 -4.4644 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0566 -4.4979 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8401 -4.2181 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6660 -3.7268 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2225 -3.5848 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 -4.4437 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3596 -2.7456 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1866 -1.5168 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -5.3042 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 -4.2381 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8412 -4.0653 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8967 -5.5715 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2774 -3.9769 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 87 1 0 0 0 0
2 32 1 0 0 0 0
2 88 1 0 0 0 0
3 36 1 0 0 0 0
3 40 1 0 0 0 0
4 36 2 0 0 0 0
5 38 1 0 0 0 0
5 92 1 0 0 0 0
6 39 1 0 0 0 0
6 94 1 0 0 0 0
7 40 1 0 0 0 0
7 46 1 0 0 0 0
8 41 1 0 0 0 0
8104 1 0 0 0 0
9 42 1 0 0 0 0
9105 1 0 0 0 0
10 45 1 0 0 0 0
10108 1 0 0 0 0
11 47 1 0 0 0 0
11109 1 0 0 0 0
12 48 1 0 0 0 0
12110 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 31 1 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
18 51 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 33 1 0 0 0 0
26 65 1 0 0 0 0
27 32 1 0 0 0 0
27 34 1 0 0 0 0
27 36 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 35 1 0 0 0 0
30 37 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 38 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 39 1 0 0 0 0
38 89 1 0 0 0 0
39 41 1 0 0 0 0
39 90 1 0 0 0 0
40 42 1 0 0 0 0
40 91 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
42 93 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
44100 1 0 0 0 0
45 47 1 0 0 0 0
45101 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46102 1 0 0 0 0
47103 1 0 0 0 0
48106 1 0 0 0 0
48107 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3S,4S,5R,8S,9R,10S,13S,14R,17S)-1,3-dihydroxy-4,10,13,14-tetramethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
4.2 InChl
InChI=1S/C36H62O12/c1-17(14-21(38)29(44)32(2,3)46)18-10-12-34(5)19-8-9-23-35(6,20(19)11-13-33(18,34)4)24(39)15-25(40)36(23,7)31(45)48-30-28(43)27(42)26(41)22(16-37)47-30/h17-30,37-44,46H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22+,23-,24-,25+,26+,27-,28+,29-,30-,33+,34-,35+,36+/m1/s1
4.3 InChlKey
OPHAVHDCMDBEIH-JLSQZYHWSA-N
4.4 Canonical SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@]3([C@@H](C[C@@H]([C@@]4(C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)C)C)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
