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
6.6259 0.9408 0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 3.1440 0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -1.1525 -0.2615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2489 -1.0861 0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9043 0.2748 -0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0993 0.0276 -0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4509 0.3583 -0.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5583 0.0389 0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2419 -1.3290 -0.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2016 -0.7390 0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1316 -2.1990 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -2.4636 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 1.3696 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 1.3965 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 -2.4040 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 -2.1404 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 1.0404 -0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7733 -0.6714 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 1.7457 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0968 -1.6059 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 -0.7512 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 -1.0187 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 0.4006 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 0.2346 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 0.7685 0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5309 1.8683 -0.1293 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3441 -1.7650 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 -1.1022 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -1.6447 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 2.4238 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 2.5475 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 3.4931 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 0.5175 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -0.2219 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 0.2049 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -0.5139 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 -3.2130 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -2.0650 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 -3.1895 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -2.8958 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0325 1.2480 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 2.3612 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4111 1.7843 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 2.1181 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -3.3880 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -2.2153 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -2.8910 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 -2.4568 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 1.0750 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 1.9774 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 2.5436 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 -2.5726 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 -0.8937 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 -1.7625 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -1.5334 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6338 0.1948 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 -0.6798 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6778 -1.0101 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4071 -1.7390 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 0.3330 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5765 0.9500 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 0.6160 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5337 0.8142 -2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 -0.7912 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 0.9374 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 1.8729 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 -2.7198 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 -1.0475 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 -1.9065 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9912 -2.0556 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -0.3650 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4836 -1.2467 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 -1.4891 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2117 -2.6933 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 -1.4948 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8216 0.9713 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 3.8254 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5074 2.0460 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 2.1515 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 3.5990 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 4.4928 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 3.3955 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 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 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
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 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 26 1 0 0 0 0
25 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,9R,10R,11aR,11bR,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-9,10-diol
4.2 InChl
InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)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
OESLKRXCBRUCJZ-BUXXFNAFSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(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[C@H]([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
