3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
3.9902 -0.4606 -1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1338 -2.1988 -0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 -0.2084 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 -3.2555 2.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 0.5849 -1.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7383 1.2007 0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 -1.6867 -1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8106 -0.0302 -1.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9223 -1.5285 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7902 1.2257 -1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0170 2.1431 1.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 0.1034 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8463 -0.7151 -0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9334 -0.3356 0.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9448 0.1539 0.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3690 -1.2190 0.9242 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1234 -1.1773 -0.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7406 -0.3462 2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 0.5345 2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 1.3261 0.7236 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0729 -0.6372 -1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 1.5887 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 -1.4833 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 2.3359 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 -0.7887 2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 0.1874 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -1.1713 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 0.5711 1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 0.6251 0.4916 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0244 -2.6487 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2510 0.9631 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3787 0.6366 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 0.9236 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 0.2982 -0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5571 0.3071 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7829 -0.8890 -0.7066 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7294 0.2711 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 -0.4239 -1.4532 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8100 1.7645 -0.2280 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7736 0.6609 -0.6707 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5027 2.7987 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 -1.7638 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6144 0.7024 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 0.0341 3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -1.3677 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 1.5771 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 0.4794 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 1.8150 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 0.4012 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -0.9856 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 2.0087 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.7435 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -1.3533 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 -2.5454 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 2.8646 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 3.1302 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -0.7755 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 -1.5281 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 0.1194 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 0.9757 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 -1.0782 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 -1.5026 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 -1.9870 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 0.7634 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 1.3608 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 1.6677 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -3.1565 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -1.4192 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -1.9885 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2628 0.6599 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 1.1546 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5387 0.8241 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4106 0.0597 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0613 -1.5265 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7738 -0.0749 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3986 2.2926 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2692 0.1899 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -1.1363 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7797 3.5425 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3131 3.3192 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7102 -1.1981 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3598 1.6365 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8751 1.7546 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 68 1 0 0 0 0
2 17 1 0 0 0 0
2 69 1 0 0 0 0
3 29 1 0 0 0 0
3 34 1 0 0 0 0
4 30 2 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 34 1 0 0 0 0
6 39 1 0 0 0 0
7 36 1 0 0 0 0
7 78 1 0 0 0 0
8 37 2 0 0 0 0
9 38 1 0 0 0 0
9 81 1 0 0 0 0
10 40 1 0 0 0 0
10 82 1 0 0 0 0
11 41 1 0 0 0 0
11 83 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 35 2 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 38 1 0 0 0 0
36 74 1 0 0 0 0
38 40 1 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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/C30H42O11/c1-27-8-5-19-20(30(27,38)11-7-18(27)16-2-3-22(33)39-14-16)6-10-29(37)12-17(4-9-28(19,29)15-32)40-26-25(36)24(35)23(34)21(13-31)41-26/h2-3,14-15,17-21,23-26,31,34-38H,4-13H2,1H3/t17-,18+,19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1
4.3 InChlKey
AXUYMUBJXHVZEL-DBOUUHTQSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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
