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
-0.0477 -1.4393 -2.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 -1.6007 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 1.0792 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0238 1.1446 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0656 -0.3785 -0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9146 -0.0112 -0.2384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6338 -0.5907 -0.3056 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3783 0.0936 0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0018 1.4519 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4154 0.5560 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1350 -1.4888 -0.5998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7180 2.5322 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 2.1090 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 -1.3951 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 2.5833 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 1.9487 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 -0.9256 -0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9919 0.4320 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 -1.9626 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 1.4793 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 0.9886 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 1.2623 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7775 -0.1948 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -0.6646 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 -1.0584 0.5514 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3585 -1.9431 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 1.7135 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6636 1.1268 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 1.1632 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 -2.2368 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -3.4547 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 -2.3194 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 -0.5236 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 0.1258 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 0.0443 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 0.4494 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 -2.4767 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 3.3174 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 2.8208 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 3.1329 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 2.0227 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8806 -2.1445 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 -1.6560 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 3.5581 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 2.5301 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 2.7297 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 2.1416 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 -1.0971 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -2.3338 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1422 -2.7299 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 1.3190 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 2.5489 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 0.9494 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 0.0706 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 1.8285 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 0.9821 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 1.3838 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1488 1.9683 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 -0.2208 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 -0.6334 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 0.3061 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -1.0822 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 -1.3248 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3339 -1.1209 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7209 -2.9749 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1373 -1.6066 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 1.7589 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 0.9508 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 2.6733 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7509 0.9862 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3106 0.7419 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4859 2.2076 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6115 1.1054 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2547 2.2254 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1134 0.7168 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -2.1841 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1398 -2.5171 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 -3.3314 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 -4.3380 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 -3.6680 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 -3.2800 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 -1.4444 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 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 13 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 11 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 14 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 48 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 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 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,7aR,9S,11aS,11bR,12S,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-9,12-diol
4.2 InChl
InChI=1S/C30H50O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)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
CTSXUIWIOTUWDC-SWCLGKIHSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CC(C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)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
