3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-1.9546 0.4070 -2.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 1.7245 2.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 3.2190 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 3.4622 0.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6096 -4.0609 1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 2.1817 -0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0088 -1.9750 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0091 -1.1328 1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 0.8920 -1.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1788 1.5229 0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5032 1.3889 -0.9388 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1539 1.1295 0.4784 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2526 1.1258 -0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2508 1.4113 -2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 0.9550 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 1.4116 -1.8695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7368 -0.3273 0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1278 1.3338 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 0.9469 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9552 -0.6639 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2604 3.0833 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 1.8233 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3495 -0.9141 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 2.1990 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 -0.4604 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 -0.3010 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 -2.2440 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 -1.9105 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -2.8648 0.8992 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3485 1.6249 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 1.3775 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 -3.2711 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6332 -1.9937 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 -0.0763 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2633 -0.5357 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -1.9714 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 -2.9648 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 -2.4375 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9888 -1.5276 1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3731 -1.5870 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 2.4704 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3766 0.0489 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 0.8015 -3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 2.4342 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 1.3683 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 -0.1315 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 2.3732 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 -0.9813 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 0.8275 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 1.7463 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0502 -1.0340 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 -1.0403 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 -1.1713 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 3.4702 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 3.6017 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 3.4370 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 2.1428 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0444 2.1213 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6812 0.0903 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3877 -0.0212 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6935 -0.7215 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2212 -1.9571 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6251 -2.2667 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 -3.1574 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 0.6165 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 1.8213 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 2.3356 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0916 0.5976 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1536 -4.2407 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 -2.9466 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -3.4370 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2111 -2.9179 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 -1.2670 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 -1.6053 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 3.4152 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 4.1312 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -4.4189 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 -0.7334 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9527 0.1696 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 -3.1342 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -2.6650 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3348 -3.9334 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6961 -1.7940 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0418 -2.4426 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3967 -3.4481 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7315 -2.6194 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0410 -0.9448 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3546 -1.2283 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 65 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 75 1 0 0 0 0
4 24 1 0 0 0 0
4 76 1 0 0 0 0
5 29 1 0 0 0 0
5 77 1 0 0 0 0
6 31 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 39 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 34 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 35 2 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 40 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
4.2 InChl
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1
4.3 InChlKey
DGIGXLXLGBAJJN-TUOUHCSQSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)CO)C)C)O)O
4.5 lsomeric SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)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
