3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-6.3909 -1.9629 0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 1.3529 -0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8457 0.7327 0.4338 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7903 0.1454 -0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1212 0.0255 0.5959 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2444 0.2615 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 1.0664 -0.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1539 -0.1718 -0.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6344 -0.0124 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 2.0179 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7087 1.8412 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6072 -0.3675 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 1.1804 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 1.4815 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 -1.1413 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 -1.4946 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 0.7761 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0147 -1.6319 0.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1652 2.4927 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0163 -1.7516 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -0.2996 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -1.4767 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -0.5805 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 -0.5598 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 1.3618 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6589 -0.5350 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 2.2398 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 -0.7241 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6369 0.7652 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6823 -2.0400 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 -2.9917 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 -0.8500 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 -0.2811 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 2.8946 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 2.4569 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 2.0909 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 2.7767 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 0.7607 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 1.8795 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 2.3515 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 0.6867 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 -2.0115 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -1.0543 -2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 -1.5073 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 -2.3366 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8229 1.5996 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 0.7619 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4322 -2.4896 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 2.1968 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 2.8009 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 3.3967 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 0.1621 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -1.1405 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -0.7197 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 -0.7359 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 -2.4165 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -1.3618 -2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 -1.1019 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3900 2.2739 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 1.5677 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 1.2029 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 -0.6757 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 -0.4544 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 1.9904 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 2.4968 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 3.1408 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4674 0.1467 3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6583 -1.1025 2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -1.5002 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 1.6851 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7811 1.0134 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 0.4761 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7539 -2.2341 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2388 -2.9239 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5807 -1.2105 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 -2.8480 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 -3.8804 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 -3.2037 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5612 -2.7916 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 79 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 24 2 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 26 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 26 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22,24,31H,11-19H2,1-8H3/t21-,22-,24-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
FNKOKHZCQSJJOQ-LAPMKBIWSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(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
