3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
3.4794 2.2010 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 0.0732 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 0.9871 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 -0.3522 -1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 4.1166 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3528 -0.3643 -2.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 0.3946 0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0280 0.4367 0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3693 -0.6399 0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6513 -1.0131 0.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9081 -0.6522 0.5804 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1147 -1.0690 -0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4316 0.8296 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0546 0.0062 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0165 1.3768 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 1.7899 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -2.0248 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -1.9731 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 1.4067 0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5880 1.7938 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -2.3591 -0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9909 1.0280 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 -1.5182 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 0.0200 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 0.9820 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 -0.6259 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 -2.1422 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -1.2783 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6819 0.0742 -0.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2203 -1.3747 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 0.1738 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 2.4851 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 0.8230 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 -3.7014 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -4.3150 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 -4.3272 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 3.5455 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8151 -0.1603 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4243 1.2324 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 4.2465 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2816 -0.1317 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 -0.3009 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -1.3576 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 -0.9676 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 1.1206 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 1.0636 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 2.3943 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 2.2029 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 2.4995 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -2.7103 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -2.4801 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 -2.9954 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 -1.6724 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 1.9099 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 1.5676 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 2.8222 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 -2.3640 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 -2.5798 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 -1.2483 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 -0.9636 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 0.0196 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 0.7513 2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 0.5242 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7836 0.8120 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 2.0632 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 -0.3382 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 -0.3418 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3738 -2.6044 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -2.5306 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 -0.5370 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 -2.0175 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -1.8207 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4162 0.4402 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 -1.9686 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6039 -1.8283 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 3.2111 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 2.7618 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4454 2.6058 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 -0.2210 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5909 1.1474 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 1.4081 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -3.6557 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6161 -4.4789 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 -5.2812 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 -5.3095 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -3.9120 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 1.8869 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9635 0.2932 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2379 1.7353 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 4.0588 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 5.3237 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 3.9012 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5235 -0.9143 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5593 0.8514 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8484 -0.3170 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 37 1 0 0 0 0
2 29 1 0 0 0 0
2 38 1 0 0 0 0
3 31 1 0 0 0 0
3 39 1 0 0 0 0
4 31 2 0 0 0 0
5 37 2 0 0 0 0
6 38 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 44 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 27 1 0 0 0 0
21 34 1 0 0 0 0
21 57 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 30 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 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 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 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 40 1 0 0 0 0
38 41 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3aR,4S,7aS,9R,11bS,13aS,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-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/C35H54O6/c1-20(2)23-13-18-35(30(38)39-10)28(41-22(4)37)19-34(9)24(29(23)35)11-12-26-32(7)16-15-27(40-21(3)36)31(5,6)25(32)14-17-33(26,34)8/h23-29H,1,11-19H2,2-10H3/t23-,24-,25+,26-,27+,28-,29-,32?,33?,34?,35-/m0/s1
4.3 InChlKey
DNVGTOKVOKVNDS-CJYJYOLZSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@H]4C5(CC[C@H](C([C@H]5CCC4(C3(C[C@@H]2OC(=O)C)C)C)(C)C)OC(=O)C)C)C(=O)OC
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
