3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101105 0 1 0 0 0 0 0999 V2000
5.1244 -0.5335 -1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 1.7126 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4085 -1.2672 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4977 0.7529 0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 3.3676 1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 4.2052 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 -1.8503 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1301 -1.8492 1.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6383 -1.6728 0.9774 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1711 -2.7022 -0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9028 -0.5410 0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2993 -1.8435 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -2.4463 -0.5232 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6434 -0.7266 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 -2.8689 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 -0.3878 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 -1.8011 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -0.4886 -0.4609 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9783 -3.1085 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 -2.0391 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 -1.2963 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -1.7924 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 -3.7748 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 -1.7766 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 -0.9481 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 0.5614 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 -0.6672 -0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0302 -0.2060 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5286 0.6995 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4950 1.6873 0.2302 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8314 0.3908 -0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9017 3.1237 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8773 1.6882 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3071 0.0008 -0.1811 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5025 3.7684 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8395 4.0651 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 1.0349 0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5256 0.3118 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3036 2.7006 0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8151 2.4540 0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9679 4.0633 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 -2.8005 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -0.6624 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1749 -3.6763 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 0.3076 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 -0.8509 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 -2.0934 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 0.1655 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -1.0384 3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5993 -3.8773 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 -2.8394 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 -1.0896 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 0.6263 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 -2.7200 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 -0.9624 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 -1.4398 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 -3.0898 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 -4.0203 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5839 -3.2215 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 -0.3899 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 -1.5486 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 -1.4962 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 -4.0876 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 -4.5834 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 -3.7099 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 -1.4886 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -2.6897 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -0.0709 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3644 -1.7542 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3606 0.2972 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 1.5276 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 0.2796 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 0.7106 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 -0.0965 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 -1.0263 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4208 1.0149 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9762 -0.3003 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6547 1.3037 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4152 0.3619 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9947 3.0480 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7943 2.1022 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5688 2.3323 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7216 -0.1240 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3613 3.8920 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0747 4.7626 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7426 3.1809 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7154 4.3450 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3165 4.9913 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1827 3.6032 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9131 0.9441 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5315 -0.1910 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0163 -0.3277 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5638 0.4126 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8533 2.6505 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2740 2.6078 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0323 -1.1821 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 4.1398 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3899 4.8768 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7064 0.8388 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9990 3.2672 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 5.0768 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
2 39 1 0 0 0 0
3 34 1 0 0 0 0
3 96 1 0 0 0 0
4 37 1 0 0 0 0
4 99 1 0 0 0 0
5 40 1 0 0 0 0
5100 1 0 0 0 0
6 41 1 0 0 0 0
6101 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 29 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 78 1 0 0 0 0
31 34 1 0 0 0 0
31 79 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
32 80 1 0 0 0 0
33 38 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 37 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
37 40 1 0 0 0 0
37 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 94 1 0 0 0 0
40 95 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1
4.3 InChlKey
NPJICTMALKLTFW-AQZNPWHUSA-N
4.4 Canonical SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)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
