3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
-6.9127 -0.1673 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3866 -1.5344 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 -0.2641 -0.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6815 -0.2062 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1756 -0.5953 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 1.0616 -0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3421 1.1587 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1128 0.9576 -0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3734 -1.4461 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7104 -0.3544 -0.7947 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3539 -1.3047 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 2.2681 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 2.3284 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 -1.5506 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8736 1.1339 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2335 -0.1253 -0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0240 2.0250 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -1.3796 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 -0.0337 0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4209 1.3783 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 1.0872 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 -0.5604 -2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 -1.0070 -1.4021 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1369 0.9904 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5454 2.4551 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 -0.6946 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 -2.4834 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0616 -0.9216 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6038 -1.1408 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5311 -0.6354 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6936 -1.6751 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8511 0.5130 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4656 -1.3750 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3217 0.2116 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3434 1.8861 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -1.6285 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 0.0935 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 1.2459 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2817 1.3084 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 -1.4200 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 -2.3932 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 -1.1042 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 -2.2885 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 3.1929 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 2.2256 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 3.2820 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 2.3271 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -1.6951 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 -2.4841 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 -0.2860 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 2.9641 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 2.2792 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 -2.1678 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 -1.7181 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4918 0.2184 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 1.8330 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 1.5559 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 2.1086 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 0.4234 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 0.8832 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 0.2631 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 -0.6482 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 -1.4796 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 -0.8413 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 1.8044 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2102 1.0233 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7583 0.0475 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3410 2.6633 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6335 2.4141 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1933 3.3098 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2789 -1.3216 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8898 0.3411 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 -3.1053 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -2.6756 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -2.8664 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 -0.2937 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8642 -1.9564 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2597 -2.1107 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3905 -0.8730 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2412 -2.4562 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9441 0.5914 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5223 -1.1847 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 -2.1901 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2285 0.2362 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6971 0.9537 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6561 -0.7734 3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7041 2.6735 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 1.9343 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7025 2.1143 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 29 1 0 0 0 0
2 29 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 38 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 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
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 28 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 30 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 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 34 1 0 0 0 0
32 35 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
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
4.2 InChl
InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h21,23,25-28H,3,10-20H2,1-2,4-9H3/t23-,25-,26+,27+,28+,30-,31+,32-,33+/m1/s1
4.3 InChlKey
BYIMYSSYXBYIBJ-LLSUAUSMSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=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
