3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102108 0 1 0 0 0 0 0999 V2000
-6.1886 -0.0249 1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 2.9998 -1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3864 -0.7263 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9932 0.1294 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 0.5163 -1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3348 0.9035 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 1.0593 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4178 1.3343 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8277 -0.5222 0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6491 2.9700 -0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1497 1.8593 0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4504 -0.9097 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9166 -3.2368 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 0.0548 0.6351 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1795 -0.7557 0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3945 -0.9728 -0.5124 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4042 -0.4536 -0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0669 -1.8013 -0.3025 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1978 -1.1296 0.8103 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3702 0.7521 -0.8109 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3302 -1.5675 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 -0.6937 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2978 1.5374 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2819 -0.1409 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6643 1.9986 -0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9889 -0.9220 2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 -1.8938 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1441 -1.7583 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 0.2047 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 -3.2653 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -0.5636 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 0.0701 -0.9469 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7622 0.6363 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8634 0.0525 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1839 1.0157 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6108 0.6952 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 0.0736 -0.2656 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3507 -0.7819 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 -0.0204 1.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3593 1.3387 -1.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3236 0.5360 -0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0198 1.8124 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6650 0.7914 -0.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7779 1.7125 0.3683 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1589 1.1247 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0496 -1.1338 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2416 -0.3373 0.5167 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0479 -2.5673 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4808 -1.7411 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 0.0187 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 -1.8064 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 0.8895 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 -2.5786 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 -1.6518 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1889 -1.1539 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 0.2618 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 1.6913 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 2.1417 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -0.1153 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 0.8988 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2008 2.4840 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -0.3998 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 -1.8947 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -2.3232 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -2.5996 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8023 -1.6470 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 -2.5590 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7453 -2.1177 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 0.9679 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 0.5720 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -3.3353 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -3.8063 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 -3.8156 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -0.7489 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 0.1237 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 1.0650 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 0.6039 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 3.7240 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0761 0.6349 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6988 -0.9931 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6405 1.4512 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 0.9520 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -1.6977 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7560 -1.0918 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 -0.6648 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 2.2273 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 -0.3290 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 2.3339 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 2.4923 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3904 0.9634 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 0.6768 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6626 0.7550 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6613 1.9072 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4134 1.2289 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0624 -1.1723 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2765 -0.3918 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7432 2.8181 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9674 -2.5849 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9493 -3.1071 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9404 1.8002 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4233 -0.8787 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 -4.1445 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 77 1 0 0 0 0
2 25 1 0 0 0 0
2 78 1 0 0 0 0
3 32 1 0 0 0 0
3 37 1 0 0 0 0
4 34 1 0 0 0 0
4 36 1 0 0 0 0
5 37 1 0 0 0 0
5 40 1 0 0 0 0
6 36 2 0 0 0 0
7 39 1 0 0 0 0
7 91 1 0 0 0 0
8 41 1 0 0 0 0
8 43 1 0 0 0 0
9 43 1 0 0 0 0
9 46 1 0 0 0 0
10 44 1 0 0 0 0
10 97 1 0 0 0 0
11 45 1 0 0 0 0
11100 1 0 0 0 0
12 47 1 0 0 0 0
12101 1 0 0 0 0
13 48 1 0 0 0 0
13102 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
20 52 1 0 0 0 0
21 22 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
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 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 32 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 36 1 0 0 0 0
35 81 1 0 0 0 0
37 38 1 0 0 0 0
37 82 1 0 0 0 0
38 39 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 41 1 0 0 0 0
39 85 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 86 1 0 0 0 0
41 87 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
43 44 1 0 0 0 0
43 92 1 0 0 0 0
44 45 1 0 0 0 0
44 93 1 0 0 0 0
45 47 1 0 0 0 0
45 94 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 95 1 0 0 0 0
47 96 1 0 0 0 0
48 98 1 0 0 0 0
48 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18-,19+,20+,21-,22+,23?,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1
4.3 InChlKey
ZTPANAJOTNUCEO-BCXAOQFGSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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
