3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
0.4725 -1.5991 -2.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5790 0.4248 -0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6829 -2.0120 0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 -0.5457 2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2336 1.1994 1.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -1.0656 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3744 -0.7965 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8305 0.2901 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1463 0.4009 0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3787 0.1593 0.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5045 0.6563 -0.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9628 -0.6471 -0.6455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4010 -0.5932 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8927 -2.2099 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 1.3855 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -2.0479 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 1.6613 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 -1.8005 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -1.7798 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -0.9261 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 1.7858 0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0686 1.5641 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 -0.4645 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -1.5537 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6958 -0.0815 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 1.3607 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -0.4592 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2462 0.2425 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5148 1.5767 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -1.0258 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 -2.2467 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0268 -1.0586 -2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 3.1480 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 4.1862 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 3.4260 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4714 0.9119 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 -2.5161 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8193 1.0501 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 0.6652 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3452 0.0932 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3042 0.8504 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 0.0768 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -2.7781 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 -2.9674 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 1.1149 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 2.3275 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -2.4246 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8896 -2.8824 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 2.1505 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 2.3696 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -1.5109 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6668 -2.7006 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 -2.6941 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -1.5937 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 1.7965 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 2.2477 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0433 2.0161 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -0.2750 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 0.4050 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -0.8736 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 -2.5289 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 -1.7118 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 -0.0517 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5941 -0.6654 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5315 1.3810 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 2.0077 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 -1.5445 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -0.2514 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 -0.0406 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 -0.0147 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 1.8741 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0682 2.3778 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5005 -3.1271 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -2.2852 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 -2.3616 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -0.1210 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -1.8415 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 -1.3215 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -1.4083 -3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 3.8299 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 4.4865 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 5.0845 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 4.4208 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 2.6833 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 -3.2946 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 -2.9561 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 -1.7165 2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1688 0.0727 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5316 1.4376 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 1.7529 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 79 1 0 0 0 0
2 28 1 0 0 0 0
2 36 1 0 0 0 0
3 30 1 0 0 0 0
3 37 1 0 0 0 0
4 30 2 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 41 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 28 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 26 1 0 0 0 0
21 33 1 0 0 0 0
21 55 1 0 0 0 0
22 29 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
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 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
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 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 34 1 0 0 0 0
33 35 2 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 38 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
4.2 InChl
InChI=1S/C33H52O5/c1-20(2)22-11-16-32(28(36)37-8)17-18-33(19-34)23(27(22)32)9-10-25-30(6)14-13-26(38-21(3)35)29(4,5)24(30)12-15-31(25,33)7/h22-27,34H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26?,27+,30-,31+,32-,33-/m0/s1
4.3 InChlKey
XQEGNJRCYISSOX-DBWROOMJSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)CO)C)(C)C)OC(=O)C)C)C(=O)OC
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)OC(=O)C)C)C(=O)OC
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
