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
-6.8536 1.9217 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6084 2.9293 0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0226 1.3673 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -0.0810 0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3663 -1.3940 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7945 -0.4326 0.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3681 -1.6490 -0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1414 -1.0448 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -2.3108 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 0.8141 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1673 0.4477 0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3319 -2.7655 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 0.1179 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 0.7853 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -0.3521 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0027 -1.2023 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 1.1601 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 1.0913 -0.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0652 0.7195 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -2.1006 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 -2.1827 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 -0.0139 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 -1.8474 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 -0.1645 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 1.9559 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -2.3229 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 1.5313 -0.8960 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8938 2.2951 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 0.0745 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 2.0881 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6767 -0.6282 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3607 -0.6022 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8967 1.7952 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 -0.7596 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -1.8239 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -3.2217 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 1.7583 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 0.3272 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 -3.4878 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -3.3597 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 1.6974 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 0.5908 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 -0.0398 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 2.0803 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 1.4097 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 -0.8245 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 -2.0722 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 0.2471 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 0.8375 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 1.7343 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 -2.1801 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8368 -3.0779 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 -1.6690 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -3.1679 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 -2.3590 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -2.4473 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -2.2295 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9517 -0.6509 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4881 0.1045 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 2.2838 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 2.5588 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 -2.7532 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 -3.1356 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2627 -1.6194 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 1.8782 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4790 2.1178 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9902 3.3724 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7693 0.2602 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 -0.9752 2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2159 0.6697 2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 2.9205 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 2.5288 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 1.6119 -2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6740 -1.7222 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -0.3060 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6750 -0.3310 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1664 -1.6577 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3989 -0.0640 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3754 -0.5486 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1789 1.6268 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4183 3.3803 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 80 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 13 2 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
18 33 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 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 31 1 0 0 0 0
22 32 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 28 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
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
BHVJSLPLFOAMEV-UHIFYLTQSA-N
4.4 Canonical SMILES
CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)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
