3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-6.3176 -0.3581 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3904 -2.5288 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 1.1492 -0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6977 0.9592 0.4800 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5390 -0.2098 -0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0674 -0.1653 -0.6767 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4983 -0.2382 -0.1800 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7599 0.9985 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9569 -0.3973 0.4048 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5833 2.2709 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2829 -1.3630 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -1.5241 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 2.2595 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7511 0.9392 0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0383 2.3407 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 1.0661 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -1.5019 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 2.0952 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5121 1.5905 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 0.6728 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 -1.6462 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2114 -0.0331 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 -0.3290 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2825 -1.4832 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1345 0.7919 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 1.3041 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 2.0840 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 1.5372 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 -1.4784 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8892 -0.3912 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 -2.8903 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1009 -2.5820 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9343 -1.5269 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4079 -1.4120 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -0.4552 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -0.0066 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 0.7594 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8603 -0.5563 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 3.2497 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6224 2.1332 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 -1.2248 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -2.3155 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 -1.8859 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 -2.3134 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 3.0559 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 2.6428 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 3.1390 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 2.6564 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -1.7474 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 -2.3287 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 3.0401 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 1.9447 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 1.7547 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 2.5529 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 0.8694 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 0.4818 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 1.5295 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -0.1946 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -1.8391 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -0.5455 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 1.0023 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 -0.4836 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 -0.4934 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 -1.4455 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 -2.4745 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0340 0.6971 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7307 1.6952 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 1.5124 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5899 2.2049 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 0.5102 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 1.8894 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 3.1165 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9664 2.0317 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9340 1.7470 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3708 2.4623 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 0.7925 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 -0.3231 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 -2.8257 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -3.0340 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8073 -3.8042 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0764 -3.4822 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1513 -2.2961 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7145 -2.8295 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5910 -1.2218 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8253 -0.6094 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8964 -2.3512 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 23 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 24 1 0 0 0 0
17 49 1 0 0 0 0
17 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
20 58 1 0 0 0 0
21 29 1 0 0 0 0
21 31 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 24 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 30 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 77 1 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
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3/t21-,23-,24?,25-,26+,27-,29-,30+,31-,32-/m1/s1
4.3 InChlKey
DYTVUYVLJDSMFA-SFCKFDFDSA-N
4.4 Canonical SMILES
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)OC(=O)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)OC(=O)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
