3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-3.1181 -1.7864 -2.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -0.7701 0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6030 0.4773 -0.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9362 0.5839 -0.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6948 -0.8575 0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7976 -0.7016 -0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5537 0.3893 0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4298 -2.0552 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4141 1.7632 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 -0.4947 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1011 -1.9793 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 1.6478 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 -0.0960 -0.1921 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5441 -2.0368 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 1.8726 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 0.8392 -0.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9912 -1.5744 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -0.6512 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 0.3571 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 2.0324 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 -0.9597 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 0.6754 1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 -1.7023 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1552 0.7000 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 0.9556 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 0.8945 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3037 -1.5372 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7834 -0.1287 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 1.9749 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4068 -0.1493 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8131 2.3171 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 0.6714 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -0.9604 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -2.9118 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 -2.3047 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0880 2.6141 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 2.0453 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 -0.4012 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -2.8835 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -2.0788 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 1.6818 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 2.5534 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7899 -0.1170 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 -2.9525 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -2.2538 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 1.9065 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 2.7516 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5613 -1.6957 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 -2.1961 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 0.3711 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6552 -1.2750 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -0.9683 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -0.6362 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 0.5670 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1673 1.0718 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 2.1779 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 2.9636 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 -1.5225 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 -0.0576 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 1.4910 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 1.0336 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 -0.1937 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 -2.6490 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 -1.8102 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1959 0.9909 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 1.0064 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1700 1.7682 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 0.0225 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9687 -1.8952 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 -2.1764 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6567 -0.0062 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 2.6907 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1801 2.4832 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 1.7590 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5083 -0.9523 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3087 0.4664 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 -0.5888 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2354 -1.9442 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 2.9429 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7505 2.2574 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 2.8248 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 78 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 65 1 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol
4.2 InChl
InChI=1S/C30H50O/c1-20(2)22-11-12-23-27(22,5)15-16-29(7)25-13-14-26(4)21(3)9-8-10-24(26)30(25,19-31)18-17-28(23,29)6/h9,20,22-25,31H,8,10-19H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
BBMOJJIXVZRNCE-PVJFAIIUSA-N
4.4 Canonical SMILES
CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC5(C4CCC5C(C)C)C)C)C)CO)C
4.5 lsomeric SMILES
CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)CO)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
