3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-5.4300 2.6588 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1131 -1.2540 0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 -2.9044 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -2.1788 -1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 1.0099 -0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7036 -0.3015 0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5006 0.6832 -0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2911 -0.3792 0.6274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9308 0.1420 -0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2244 0.0080 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8764 1.4782 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 0.0354 0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3321 1.4508 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2359 1.9862 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 1.5295 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 -0.7311 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 1.9086 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 0.0493 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 -1.8876 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 2.1638 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -1.1361 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5343 -0.5940 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -0.3053 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 1.4327 0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8541 0.3673 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 -2.3111 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 -1.0498 0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4869 0.3094 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 -1.1664 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 2.4652 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 -0.1940 -2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2312 1.3096 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 -2.5108 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 -2.0841 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -1.0761 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 -0.5449 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5320 2.4655 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7274 0.8063 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 -0.1381 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 2.8372 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 2.2650 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 2.2843 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 1.8645 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1887 -1.7777 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 -0.1416 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 2.9027 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 1.2428 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -2.5458 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 -2.1327 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 2.2934 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 3.1333 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 2.0126 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -1.0793 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0775 -1.0362 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 0.0455 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6071 -0.4214 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -1.3080 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2480 1.3209 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 0.1418 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8852 0.0690 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 1.4496 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 -3.1120 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8241 -2.7174 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 -1.2058 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 0.4694 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5830 0.3471 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 2.2078 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 3.4808 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 2.4957 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 0.6419 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 -1.1043 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0265 -0.3215 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3192 1.1828 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9865 2.1894 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 1.5419 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -2.6298 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 -2.6498 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 -3.3297 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 2.6148 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 -3.5877 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 79 1 0 0 0 0
2 29 2 0 0 0 0
3 34 1 0 0 0 0
3 80 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 22 2 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 29 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 26 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
21 33 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 28 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 29 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 34 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
QGMNTKNSMLYTKS-BHHXOIJJSA-N
4.4 Canonical SMILES
CC1C(CC(C2(C1C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O)C(=O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)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
