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
5.9639 1.0368 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3078 1.5267 1.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 -0.7839 0.4340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7937 -0.2436 0.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2710 -0.3053 -0.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5632 -0.1645 -0.7526 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8762 -0.2248 -1.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6955 -0.9524 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1432 -0.1820 -0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6823 -0.2032 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 -1.0272 -2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 -0.9686 0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0330 -1.1836 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 -1.1133 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 -0.6586 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2727 -0.7130 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0303 -0.7831 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 1.2821 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 -2.3382 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 1.2162 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8688 1.1933 -1.0265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2322 -0.7847 -2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 0.8102 -0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7975 1.5348 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 -0.5098 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 -2.4781 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4182 0.9819 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4366 1.8386 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -1.3033 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -1.4628 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 2.1361 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1457 3.0721 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 1.1206 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0944 0.6345 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 0.7435 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 0.7893 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -2.0293 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 -0.7524 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 -0.4419 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 0.8905 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 -2.0217 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -0.4483 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 -1.0663 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 -2.2044 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 -2.1764 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 -1.0015 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 -1.5679 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 0.1092 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4669 -1.4324 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 0.2326 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 1.7679 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 1.8028 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 -2.8520 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2324 -2.6526 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 -2.7600 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 1.8784 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 1.6572 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 1.2588 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 0.9198 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 -1.8715 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 -0.3317 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 -0.5624 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 1.2764 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2033 1.2746 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 2.6134 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7445 -1.0882 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8511 -0.7337 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -2.9021 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -2.6538 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 -3.0536 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2933 1.1348 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4409 1.2919 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0228 -1.3668 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 -0.7254 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -2.3283 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -2.4328 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0084 -0.8923 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 -1.6633 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 2.6108 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 2.9398 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 1.5972 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 3.7257 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 3.4611 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6139 1.3395 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6355 0.5642 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0696 -0.3596 0.1619 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 6 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 22 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 12 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 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 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 29 1 0 0 0 0
16 30 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 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 28 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 27 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 28 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 32 2 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 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 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
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,4aS,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-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/h21,23-27H,1,10-19H2,2-9H3/t21-,23+,24-,25-,26+,27+,29-,30+,31-,32-/m1/s1
4.3 InChlKey
SFEUTIOWNUGQMZ-FULWPREJSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C
4.5 lsomeric SMILES
-
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
