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
-6.3431 -0.8733 -1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0506 3.0920 -0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 1.7528 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7504 0.7914 0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4714 -0.4876 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0496 -0.4232 -0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7345 0.3417 0.7147 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7090 0.1991 0.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5992 1.4100 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 -0.4095 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 1.5651 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2890 0.1830 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 -0.4570 -0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6731 -1.0588 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 1.5847 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -1.8912 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 0.8715 0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5992 1.8887 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 1.3723 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8623 -1.1127 0.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8158 -1.0256 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 0.3561 -1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8366 -2.2408 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 -0.6402 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -1.6907 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 0.7435 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0812 -1.8011 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 1.4500 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 0.1494 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6675 -0.4847 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 1.9246 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 -2.1303 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 -2.9493 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -1.2395 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 -0.4667 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 2.3895 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 0.7946 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 1.9930 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 2.2935 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -0.6181 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 -0.5068 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 -2.0976 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 1.9115 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 2.4390 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 -2.0940 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8151 -2.6227 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 1.6317 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 2.8541 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 2.0886 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 2.3216 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 0.6690 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7357 -1.4584 0.6049 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3786 -1.5379 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 0.1544 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 0.0745 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 1.4373 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2844 -3.1382 -0.4457 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5515 -2.5122 1.0230 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0422 -0.2475 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6226 -0.8272 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2441 -1.6194 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -1.6736 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 -2.6032 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 0.7209 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 1.6312 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 2.3492 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 1.6182 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0268 1.3771 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3290 -0.7417 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8083 0.1337 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 1.0266 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7642 -0.5252 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3877 -0.3614 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -3.0774 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7421 -2.2297 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 -1.3622 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 -3.9052 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 -2.7725 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5615 -3.0562 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7020 -1.7102 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9258 3.7871 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 80 1 0 0 0 0
2 31 1 0 0 0 0
2 81 1 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 21 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 31 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
M ISO 3 52 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10,11,11-trideuterio-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1/i11D2,23D
4.3 InChlKey
MIJYXULNPSFWEK-MNSGBSGKSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
[2H][C@@]1(C(C[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C)([2H])[2H])O
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
