3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-2.5254 -2.8309 0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 1.0730 0.9892 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4674 1.0182 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9216 -0.1169 0.6839 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9378 0.0816 -0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0974 -0.4285 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5281 1.5214 -0.6020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6519 2.4371 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 -0.6326 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1590 -1.4608 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -0.7523 -0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0669 -1.4429 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 2.6531 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 2.0381 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 0.5151 0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6792 1.5212 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 1.9045 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 0.0914 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 0.9539 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 1.4100 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 1.7840 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 0.3911 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2396 -2.1957 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 -0.8096 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 -1.9250 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4645 -1.0542 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 -2.1021 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 0.9410 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 1.1839 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 -2.6474 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 -3.1199 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -0.2110 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 -0.1949 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 -0.6409 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 2.5608 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 3.2665 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -1.7437 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -2.2931 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7064 -0.7744 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 -1.2301 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 -2.4550 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 2.8466 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 3.5884 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 3.0665 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 1.9155 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 0.3942 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 1.8116 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 2.2238 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 2.6832 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 2.1104 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2359 0.0409 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 -0.2151 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0341 0.0730 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 0.8873 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 1.8372 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 1.1776 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 2.4909 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 0.9147 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 1.6341 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9628 1.1392 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 2.8165 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -2.2908 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 0.1417 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -1.3646 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 -1.3890 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 -1.2475 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 -3.1034 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 0.3932 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 0.8739 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1373 1.9974 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6194 0.8484 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9172 1.0575 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 2.2583 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -2.4442 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9613 -2.1890 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -3.7296 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 -3.2610 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 -2.7318 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 -4.1079 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 46 1 0 0 0 0
16 18 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
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 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
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aR,5aR,5bR,7aS,11aS,11bS,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-11-one
4.2 InChl
InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)17-18-28(6)21(25(20)27)9-10-23-29(28,7)16-12-22-26(3,4)14-13-24(31)30(22,23)8/h13-14,19-23,25H,9-12,15-18H2,1-8H3/t20-,21-,22-,23-,25-,27+,28+,29+,30-/m0/s1
4.3 InChlKey
VBJZKTOFAFJBGM-MPQISDEYSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C(=O)C=CC5(C)C)C)C)C
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
