3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-0.3769 1.5663 -1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 -2.1213 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0208 -1.5676 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 -1.4889 1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7599 2.4339 0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 -2.0730 -1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1699 0.4146 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 3.3533 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -0.2729 0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5294 0.1584 -1.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7485 -0.0459 -0.3231 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4731 0.8328 0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0422 0.8200 0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0756 0.6035 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -0.0341 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 -0.5924 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 -0.5480 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 -0.6906 0.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5937 0.5375 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -0.5960 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1118 -1.7677 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6726 1.8200 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 -0.4407 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7652 -0.9354 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1872 -0.5757 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 1.3176 2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 -1.2419 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 1.8030 -0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7896 -0.2870 1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7480 0.3851 -0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0781 -2.6484 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9545 0.8489 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3287 0.9533 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -3.4679 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 -3.5174 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0770 2.2752 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3924 2.2883 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3557 2.5010 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 1.0374 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 1.8754 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 1.6488 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 0.3097 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 -0.1227 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 -1.6375 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 -1.5414 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 0.1433 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 -0.4417 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7940 1.2769 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -2.0369 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 -2.0013 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -2.4615 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 1.5982 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 2.8382 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 -0.5089 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4007 -1.5361 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5881 -1.5827 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5764 -0.3277 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 0.6608 2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 1.3544 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 2.3262 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 1.7615 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5278 2.4049 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -0.5248 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 -0.8633 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 0.7884 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4931 0.0227 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 1.7051 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1101 0.8868 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 -2.3293 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 0.8505 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9594 0.1123 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 -3.9049 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 -4.2685 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0226 -2.8450 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 -4.3400 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3837 -3.9262 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 -2.9302 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4108 3.3407 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4896 -0.4955 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2051 2.1886 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0577 1.4775 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9197 3.2399 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4290 2.6557 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9501 3.4099 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 1.6594 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7486 4.1836 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 61 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 23 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 69 1 0 0 0 0
5 28 1 0 0 0 0
5 78 1 0 0 0 0
6 27 2 0 0 0 0
7 30 1 0 0 0 0
7 79 1 0 0 0 0
8 36 1 0 0 0 0
8 86 1 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 21 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 24 2 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 29 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 32 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
25 30 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 36 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C30H48O8/c1-24(2,34)11-10-23-28(7,38-25(3,4)37-23)21-9-13-29(35)18-14-22(33)30(36)16-20(32)19(31)15-27(30,6)17(18)8-12-26(21,29)5/h14,17,19-21,23,31-32,34-36H,8-13,15-16H2,1-7H3/t17-,19-,20+,21-,23+,26+,27+,28+,29+,30+/m0/s1
4.3 InChlKey
HZCBCWUIZCCMEB-HUSZLGJPSA-N
4.4 Canonical SMILES
CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5(C4(CC(C(C5)O)O)C)O)C)O)CCC(C)(C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)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
