3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-4.8011 -2.8405 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6315 1.2342 -0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 -0.8788 0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5630 -0.9710 -0.0826 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7741 0.1848 -0.2373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2193 0.4666 -0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2379 0.2161 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7696 0.5732 -0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9117 -1.1671 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6689 -2.2629 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -0.5024 0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0945 1.5598 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 1.4994 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 -1.9446 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -2.1947 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 1.1788 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9470 -1.9104 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3307 -0.8377 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 -0.4618 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -1.5256 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 1.9936 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -0.4741 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6249 0.5499 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0573 0.4704 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -1.6824 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 2.0631 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 0.9667 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 2.5910 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6376 -1.3793 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 -0.9259 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3213 2.7942 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9764 3.6175 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -0.1332 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 0.7704 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 0.4412 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 -2.9495 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 -2.7458 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 -0.2256 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 2.0114 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 2.2379 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 1.2783 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 2.5035 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -2.9734 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -1.7108 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 -3.1929 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 -1.9448 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 1.1571 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 -2.6152 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 -2.2840 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3523 -0.7602 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 -1.5699 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 0.5017 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 -0.3793 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 -1.2065 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 -0.8917 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -1.6522 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -2.5260 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 2.3929 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 2.7037 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 0.4277 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2639 1.1338 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 1.0518 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 0.8704 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 -0.5534 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 -1.9356 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 -0.9593 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 1.9752 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1413 3.0367 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 -1.1019 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7295 -1.3133 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 -2.4335 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 -0.2990 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5492 -1.9640 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -0.8519 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 -3.1600 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 2.3034 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 2.4378 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 3.8595 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 4.6386 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 3.4626 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 75 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 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
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 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
20 57 1 0 0 0 0
21 26 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
JYDNKGUBLIKNAM-CNRMHUMKSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)CO
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO
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
