3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105109 0 1 0 0 0 0 0999 V2000
-0.0800 1.0543 2.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 -2.4830 -2.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 0.6847 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7396 0.9876 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 1.2478 -0.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 3.3160 1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 5.2623 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0225 4.3711 -1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5050 0.2169 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -1.6382 0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3254 -0.8851 -0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1052 -0.5988 0.8024 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0424 -0.0770 0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2024 -1.3650 1.0793 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4060 0.6589 0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0465 -2.2828 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 0.0976 1.9742 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0498 0.8233 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3636 -1.8970 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2724 -2.4028 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2514 -0.2079 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 -2.7657 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 0.0648 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4459 -0.4827 1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2341 0.8576 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 -1.3226 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7492 0.1718 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 2.0649 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6549 1.3623 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4371 0.4345 0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6902 -1.1933 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 -0.0325 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 1.3823 -1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5778 -0.9625 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 -2.5141 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 1.5700 0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7530 2.9972 0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2171 -3.1783 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 4.0001 -0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2862 2.0845 -0.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8664 3.5379 -1.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2364 -4.3635 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1661 1.5638 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4468 -4.9746 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 -5.1847 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 0.1699 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 -0.8356 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -1.9289 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -3.2557 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 -1.6499 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 -0.6228 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 1.2729 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 1.6676 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 -2.7203 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 -2.3233 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -3.4146 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 -3.1614 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -3.6278 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -2.4386 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 0.9495 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -0.4299 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 0.4138 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 -0.0936 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7278 1.5614 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -1.9425 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 2.6594 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 2.0320 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 2.6744 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 2.3887 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1693 1.4244 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5741 -0.5245 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5763 -0.5618 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 -1.2934 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 1.4684 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 0.0567 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 0.9441 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 -0.7581 3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 -3.1758 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8822 1.4353 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7369 2.3399 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1653 1.3154 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6399 -0.6987 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2378 -1.1534 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5200 -1.8994 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -2.3060 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 -3.1900 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 1.5312 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1517 1.0872 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 3.0655 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1519 -2.6220 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 4.1770 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8478 1.9803 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 3.6487 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 3.2835 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 1.5834 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0877 2.1460 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 5.1344 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6890 -5.9334 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2658 -5.1404 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3239 -4.3258 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -5.2170 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2213 -6.2270 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 -4.7980 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4516 4.2694 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0592 -0.0960 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 74 1 0 0 0 0
2 19 1 0 0 0 0
2 78 1 0 0 0 0
3 24 1 0 0 0 0
3 36 1 0 0 0 0
4 30 1 0 0 0 0
4 88 1 0 0 0 0
5 36 1 0 0 0 0
5 40 1 0 0 0 0
6 37 1 0 0 0 0
6 94 1 0 0 0 0
7 39 1 0 0 0 0
7 97 1 0 0 0 0
8 41 1 0 0 0 0
8104 1 0 0 0 0
9 43 1 0 0 0 0
9105 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 47 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 48 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 26 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 33 1 0 0 0 0
27 34 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 30 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
31 35 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 38 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 37 1 0 0 0 0
36 87 1 0 0 0 0
37 39 1 0 0 0 0
37 89 1 0 0 0 0
38 42 2 0 0 0 0
38 90 1 0 0 0 0
39 41 1 0 0 0 0
39 91 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
40 92 1 0 0 0 0
41 93 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
43 95 1 0 0 0 0
43 96 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
45101 1 0 0 0 0
45102 1 0 0 0 0
45103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3/t20-,21+,22+,24+,25-,26-,27-,28+,29-,30+,31-,33-,34+,35-,36-/m0/s1
4.3 InChlKey
ARPGURKWJGBPTN-SAEPZWPDSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
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
