3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104108 0 1 0 0 0 0 0999 V2000
-1.3212 -3.9752 0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9237 -3.4991 1.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 -2.8098 2.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 -2.1774 1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 -0.2762 0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 2.0203 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0022 2.5555 1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 -0.5638 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9469 1.5473 -0.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6980 4.1475 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 -2.6527 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0723 -2.7843 -0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5558 -1.6668 -1.4278 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5895 -2.2506 -0.9716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9135 -2.1543 -0.4406 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1255 -0.6008 -0.4512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9619 -1.2215 0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4371 -1.1458 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 -0.9621 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -2.8516 0.5457 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4734 -1.7173 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 -1.4012 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -1.6101 1.9155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8724 -1.5363 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 -0.9871 1.3587 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6692 -2.2079 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1470 0.3758 -1.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4348 -3.5983 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -1.2790 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 -0.4155 0.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6126 1.3571 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5502 1.0964 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6991 2.3342 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2884 0.8249 0.0998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1469 3.2805 0.7175 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7890 0.5423 -0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8586 4.5459 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5435 1.7497 -0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6298 3.1639 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1456 3.0283 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0604 4.1734 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3215 5.4920 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2621 -1.1730 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7903 5.2825 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 -3.7384 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -3.0441 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 0.0047 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -0.2295 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 -0.2327 -2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 -1.8902 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 -0.6837 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -0.1135 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 -3.4245 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 -2.0701 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 -0.7050 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3429 -0.9875 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7886 -1.3894 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 -0.8249 2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4996 -0.5614 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 -2.1777 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -0.2765 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5933 -2.4461 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 -3.1327 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9311 -1.5193 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0391 -0.1664 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -4.0841 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5131 -3.6461 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 -4.2353 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 -2.2150 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -0.7853 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 0.5742 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 -4.5747 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 0.8073 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7498 1.9322 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 -3.4198 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 1.5403 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 0.4694 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1905 1.9184 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 -2.9812 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 -1.9584 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5506 1.7546 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3102 2.9476 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8991 0.9595 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2765 3.6078 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1546 0.2920 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1461 5.0981 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3786 1.8515 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4652 1.8877 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 3.3184 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3360 4.0325 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5542 2.9751 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7546 3.6201 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5767 5.0754 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7871 3.5654 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4775 5.7806 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7515 6.4071 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0802 5.0239 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1245 1.4522 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2074 -2.1958 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0508 -0.6692 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5148 -1.2358 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2888 6.0802 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8024 5.6469 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3935 5.0617 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 72 1 0 0 0 0
2 20 1 0 0 0 0
2 75 1 0 0 0 0
3 23 1 0 0 0 0
3 79 1 0 0 0 0
4 25 1 0 0 0 0
4 80 1 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 34 1 0 0 0 0
6 39 1 0 0 0 0
7 35 1 0 0 0 0
7 88 1 0 0 0 0
8 36 1 0 0 0 0
8 43 1 0 0 0 0
9 38 1 0 0 0 0
9 98 1 0 0 0 0
10 40 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 28 1 0 0 0 0
16 22 1 0 0 0 0
16 27 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
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 30 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
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 32 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 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 33 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 35 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 36 1 0 0 0 0
34 83 1 0 0 0 0
35 37 1 0 0 0 0
35 84 1 0 0 0 0
36 38 1 0 0 0 0
36 85 1 0 0 0 0
37 41 1 0 0 0 0
37 42 1 0 0 0 0
37 86 1 0 0 0 0
38 40 1 0 0 0 0
38 87 1 0 0 0 0
39 40 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 95 1 0 0 0 0
42 96 1 0 0 0 0
42 97 1 0 0 0 0
43 99 1 0 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
44102 1 0 0 0 0
44103 1 0 0 0 0
44104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,5S,6R,8S,9S,10S,13R,14R,15S,17R)-3-[(2R,3S,4R,5S)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
4.2 InChl
InChI=1S/C34H60O10/c1-17(2)20(35)9-8-18(3)19-14-21(36)30-32(19,4)13-11-25-33(5)12-10-23(27(38)26(33)22(37)15-34(25,30)40)44-31-29(42-7)28(39)24(41-6)16-43-31/h17-31,35-40H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1
4.3 InChlKey
FTBHMYQMNQYMHB-JSVBNTFFSA-N
4.4 Canonical SMILES
C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@@H]([C@H]2[C@@]1(CC[C@@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H]([C@H](CO5)OC)O)OC)C)O)O)C)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
