3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-3.6663 3.3257 -0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0556 -0.7791 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 2.5962 1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 0.7255 -0.5274 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6531 0.8135 0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3318 -0.6064 0.0738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6708 -0.3671 0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8783 -0.6882 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1384 -0.3826 -0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8112 0.9927 0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6348 0.6791 0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5773 2.1051 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 1.8550 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 -1.6989 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 -1.7397 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 2.0401 -0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9528 1.3796 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 -1.3747 0.3842 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2197 0.6014 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 0.6784 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 -1.8358 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 0.3349 -2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 1.2912 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 -0.7310 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 -1.0911 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -0.6002 -0.7844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8769 1.4448 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0193 -1.9111 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 -2.7612 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8987 0.5219 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 1.9008 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 -2.8914 -1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 -3.8276 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -0.8591 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 -0.0931 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -0.5636 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 1.3366 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 2.5790 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 2.8167 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 2.7654 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 2.2104 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -1.5583 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -2.6876 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0096 -2.1529 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -2.4461 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 1.8013 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 0.7171 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 2.2779 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 -1.4069 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 0.6416 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9999 1.3980 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -1.7179 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 -2.8067 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -0.6417 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 1.0596 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 0.2945 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 0.5913 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 2.2612 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 1.4406 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0747 -0.6443 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1797 -1.2886 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 -0.3570 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0390 -1.2136 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 -2.0598 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 -0.4087 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 1.6887 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3249 0.6904 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 -2.2009 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -2.7209 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -0.4618 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4703 1.2565 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9730 0.7346 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 1.9893 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 2.7902 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 1.9193 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 3.9556 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2597 -1.5028 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 2.8776 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 -2.3779 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3654 -3.9432 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3824 -2.5118 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 -4.8294 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7239 -3.7256 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 76 1 0 0 0 0
2 26 1 0 0 0 0
2 77 1 0 0 0 0
3 27 1 0 0 0 0
3 78 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 23 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 9 1 0 0 0 0
7 15 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 25 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 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
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 24 1 0 0 0 0
18 29 1 0 0 0 0
18 49 1 0 0 0 0
19 26 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 28 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 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
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,4S,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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-4,9-diol
4.2 InChl
InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22+,23-,24-,25+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
TWKNDDJHVQUEJF-NULABCIGSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)CO
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
