3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
3.0669 -2.8913 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7488 -1.3777 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 1.1200 0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1485 1.1341 -0.3847 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9884 -0.3091 0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0006 -0.0118 0.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5543 -0.4806 0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4733 0.0410 -0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1202 1.4016 0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3065 0.6907 -0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2577 2.1929 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8696 2.5188 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1025 -1.4227 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 -1.3869 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 2.5176 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 2.0742 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4947 -0.9797 0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8867 0.6146 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 -1.8414 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2727 1.4661 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 0.9077 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 1.1561 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8600 -0.2912 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 -0.5099 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 -0.8620 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3626 -1.7855 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 1.7315 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 1.3414 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 1.3448 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4459 -2.3210 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -2.3341 -1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 -3.4481 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9372 -0.4646 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 0.1656 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 -0.0473 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 0.5687 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 3.1988 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1993 2.1329 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 3.2798 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 2.8763 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -1.3741 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4823 -2.4109 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -1.7062 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -2.1358 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 3.4954 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 2.4116 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2695 2.8598 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 2.2983 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 -1.0949 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -2.1694 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 2.4349 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 0.7237 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 1.5649 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 1.7067 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 -0.0402 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 0.9100 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 1.2269 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2803 1.8644 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 -0.2794 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5208 -0.7767 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 0.4840 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -1.0710 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 -0.9820 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3123 -0.9022 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -2.7995 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -1.4461 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6842 2.6873 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7149 0.9809 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 1.8226 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0544 0.8708 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 2.3954 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5192 1.3142 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 2.4196 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 0.9579 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5991 1.2373 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -2.9458 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0688 -2.2871 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5036 -1.7808 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 -1.9267 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7472 -3.3588 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 -4.4165 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 -3.4304 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 76 1 0 0 0 0
2 25 1 0 0 0 0
2 77 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 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
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 26 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 23 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
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 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 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 31 1 0 0 0 0
30 32 2 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-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-9,11-diol
4.2 InChl
InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
SWEUJTWPRYKNNX-AXLUDCLJSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)C
4.5 lsomeric 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@@H](C[C@@H](C5(C)C)O)O)C)C)C
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
