3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-1.2587 0.8240 2.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 0.3616 -1.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9517 0.4591 -1.0491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3724 0.8620 0.2100 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5226 -0.1809 0.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0473 0.0114 0.5327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9820 0.8017 0.2160 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5938 1.4232 0.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5390 -0.4052 -0.6351 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4334 1.9434 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 -1.1046 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 -1.0037 -0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7538 0.1481 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4951 2.4245 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -1.5210 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 0.3358 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 -1.0013 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 1.1916 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 0.7207 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 1.2151 -2.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -0.3181 -2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1734 -0.1927 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 2.1607 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 0.0669 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 2.0001 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 0.6971 1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -2.1733 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -2.2357 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -1.4652 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -2.9403 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 -3.1050 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0940 1.9186 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -1.2553 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 -0.1473 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 -0.0095 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 2.1311 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 2.6352 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 -1.2943 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 -1.8165 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 -1.4190 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 0.5784 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9589 -0.9243 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 2.7392 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 3.3432 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -1.9994 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 -2.3133 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 1.2148 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3976 1.9477 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 -0.1873 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 1.5606 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 2.2837 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 1.1047 -3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 0.9301 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -0.0926 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 -0.0714 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4507 -1.4022 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 -0.1332 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 -0.6183 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 2.2722 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 2.3067 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 3.0050 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0611 0.8496 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7395 -0.3548 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6895 2.1528 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1632 1.3350 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 2.9693 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 1.7167 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 0.1566 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 -1.7975 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 -2.5417 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1951 -2.0466 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4028 -3.1022 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9046 -0.6324 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 -1.8728 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1899 -2.2450 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -3.2721 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 -2.3485 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 -3.8356 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -3.4763 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2766 -2.6079 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 -3.9734 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 22 1 0 0 0 0
12 27 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 24 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 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 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 30 1 0 0 0 0
27 31 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 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,11aS,11bS,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-13-one
4.2 InChl
InChI=1S/C30H50O/c1-19(2)20-10-14-27(5)16-17-30(8)25(24(20)27)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h19-20,22-25H,9-18H2,1-8H3/t20-,22-,23+,24+,25+,27-,28+,29-,30-/m1/s1
4.3 InChlKey
QDEOBJOJWNHBGH-FFHWCWOTSA-N
4.4 Canonical SMILES
CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3C(=O)C[C@H]4[C@]5(CCCC([C@H]5CC[C@]4([C@@]3(CC2)C)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
