3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
7.0030 -1.1843 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 -1.2333 -2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 3.1037 0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 1.9744 1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 0.8271 -0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2751 -0.3515 0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8378 -0.2160 0.8953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8971 0.2816 -0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5504 0.2657 -0.4142 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4430 1.3132 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 1.5524 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 -0.3456 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 0.3077 -0.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2099 -0.4256 0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4366 -0.8017 1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 -1.6411 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 1.4359 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 0.8221 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3391 2.0481 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 1.1729 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 -0.7642 0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0436 -0.8233 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 0.7177 2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 -1.9797 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 -0.8365 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -1.7564 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3941 0.6439 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 -1.9067 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6543 0.0405 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 1.6841 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8014 -0.6815 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 2.0028 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 -3.1726 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8374 -2.0738 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2372 -1.1942 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.5099 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 2.2346 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 0.5826 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 1.8728 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 2.3840 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 -0.4637 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 -0.1445 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -1.8063 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -2.4261 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 -1.7589 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 1.6519 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6056 2.3677 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 1.8695 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 2.3326 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 2.9464 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 2.0656 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 0.3705 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7901 -0.3322 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -1.2519 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 0.5346 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 0.5713 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 1.7756 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -2.7310 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 -2.4884 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 -1.1071 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -0.5268 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 -1.7618 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 -1.8581 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 -2.5970 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 1.4542 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8953 0.7340 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7481 0.0655 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 0.7793 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3345 2.0017 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7925 1.6525 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 2.4670 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 -0.7447 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -0.6830 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9375 -1.7975 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1330 -4.0689 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 -3.1143 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6290 -3.3116 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9238 -2.2021 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6524 -1.2145 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -2.9577 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5247 -1.3971 -3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 3.8796 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 74 1 0 0 0 0
2 29 1 0 0 0 0
2 81 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 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 24 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 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 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
PGOYMURMZNDHNS-ZBXZNUPFSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)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
