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
-5.9004 1.5649 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 2.4026 -1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -1.1181 0.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8971 -1.1160 -0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1736 0.3599 0.1525 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7904 -0.1129 0.4153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7277 0.5620 0.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2651 -0.1712 -0.0366 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8459 -1.5953 0.1383 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5311 -0.4514 -0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5522 -2.5444 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -2.0410 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 1.3295 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 1.3026 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 -2.5685 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0406 -1.9004 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3238 0.7212 0.6379 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1046 -0.2948 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 2.0210 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -1.6782 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -0.6834 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 -1.3531 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 0.0098 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 0.4234 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 1.2062 -0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4262 2.1465 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8630 -2.1244 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 2.1390 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 -0.8202 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7839 -1.1410 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5668 2.3604 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 3.1655 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 0.6686 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 -0.4365 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 0.0608 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 -0.1992 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 -3.1953 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 -3.0258 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 -3.0906 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -1.8296 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 1.0972 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6113 2.3598 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 1.7552 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 1.9437 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 -3.5902 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -2.3276 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -2.5767 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -2.2558 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 0.6968 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 2.4691 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 2.6692 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5647 -1.7621 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 -2.6976 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -1.0737 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 -0.6679 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 -1.3837 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 0.3134 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -1.2816 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 -2.1420 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2089 -0.1514 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3473 0.5594 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 0.8935 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 0.9133 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 -0.6109 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4213 1.3811 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 3.1871 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 1.9562 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 -2.2291 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3315 -3.1153 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 -1.4829 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 -0.2549 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4189 -1.8767 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7478 -0.7282 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4180 -0.9006 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 -0.9768 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6283 -2.2134 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 2.4994 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0800 3.3114 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1731 1.5851 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 4.1920 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 3.0059 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 3.1784 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 77 1 0 0 0 0
2 31 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 11 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 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 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 28 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 29 1 0 0 0 0
18 30 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
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
ZNUAKACHFYTNFX-QGTGJCAVSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)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
