3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
-3.5754 2.0388 1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 -0.2374 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4435 -2.1379 -0.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 -1.4089 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9739 1.1513 -1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0818 1.2778 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8952 -0.4886 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1968 -1.5746 1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 0.4575 0.5296 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3662 1.7577 0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7905 0.7332 1.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8419 1.3315 0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5948 1.5590 0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 -0.1854 0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6683 -0.3536 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 2.4594 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 2.7782 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -0.5901 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 1.5721 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 0.6953 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 1.5299 2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 -0.6589 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -1.4034 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 -0.5745 -0.7170 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0290 1.0305 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 -0.4315 -0.6752 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5716 -0.8200 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 -1.1999 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0991 -0.1391 -1.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0390 -2.1959 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5759 -0.0357 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1504 0.8871 -0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7777 -0.8713 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0150 0.3601 0.5581 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4291 -1.9621 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5673 -1.0290 0.2323 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9589 -3.3217 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 -0.0962 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 2.4414 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 1.9553 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 -0.7266 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 0.0756 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -1.4036 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 1.8385 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1455 3.3931 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 3.2329 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 3.5483 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -1.2184 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 -0.3629 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0678 1.0780 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 2.6430 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 1.3115 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 0.4135 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 2.5272 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 0.9962 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 1.6773 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 -2.2676 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 -1.7958 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -1.1998 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 1.7149 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 1.1051 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7182 -1.0662 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 2.9853 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 -1.3209 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 -1.5387 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 0.2037 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8913 -2.4908 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5794 -2.9336 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5676 1.0045 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6841 1.8337 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 0.3139 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 -2.1368 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3307 -0.9502 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4139 1.5651 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6349 -3.2153 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 -3.9609 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4910 -3.8346 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6861 2.1414 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5277 -1.6461 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 63 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 29 1 0 0 0 0
4 35 1 0 0 0 0
5 32 1 0 0 0 0
5 74 1 0 0 0 0
6 34 1 0 0 0 0
6 78 1 0 0 0 0
7 33 2 0 0 0 0
8 36 1 0 0 0 0
8 79 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 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 26 1 0 0 0 0
22 28 2 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,4aR,6aR,6bS,9S,10aS,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C29H42O8/c1-14-19(16-10-23(30)35-13-16)7-9-29(34)20-5-4-17-11-18(6-8-28(17,3)22(20)12-21(14)29)37-27-26(33)25(32)24(31)15(2)36-27/h10,15,17-22,24-27,31-34H,1,4-9,11-13H2,2-3H3/t15-,17+,18-,19-,20+,21-,22-,24-,25+,26+,27-,28-,29-/m0/s1
4.3 InChlKey
LYTUVTAGNDDIDA-YCFLKZLCSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@@H]5[C@@]4(CC[C@@H](C5=C)C6=CC(=O)OC6)O)C)O)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
