3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
7.0251 1.2543 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7774 -2.6727 -0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 -1.2401 -2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 -0.8541 0.0524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8774 0.4259 -0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3094 0.4763 -0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8791 -0.4704 0.6615 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5785 -0.3368 0.4855 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4678 -1.5790 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9393 -1.7189 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 -0.3564 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 0.4817 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 1.9029 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 1.1875 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 -1.7575 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 0.6243 -0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9284 -0.6663 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4167 -1.8247 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 0.9167 -0.2596 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2116 -0.2038 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7929 2.1181 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -1.4945 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 1.1965 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 0.2502 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7443 -1.5981 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6638 -0.4213 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 1.8307 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3563 -0.3522 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9402 0.9354 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -1.5289 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 2.1171 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5566 3.3583 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2493 1.1345 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 0.2523 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 -1.0362 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -2.5752 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 -2.2327 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 -2.3694 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 2.5761 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 2.2703 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 0.7203 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8181 2.2271 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -2.3734 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -2.3787 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 0.8928 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -1.4848 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -2.8285 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -1.9681 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8316 0.7208 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -1.2927 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 0.0496 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 0.1538 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 3.0147 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 2.3490 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 -2.4598 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 -0.9818 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5645 1.8453 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 -0.4208 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1040 1.1293 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 0.6055 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4859 -2.5264 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 -1.5475 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3943 -1.6861 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 -1.2885 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3741 0.4754 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -0.5032 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 2.7161 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 1.6271 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0661 -1.1678 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 -0.2346 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9484 1.0881 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0350 0.8336 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3209 2.0311 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 4.2036 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6143 3.5544 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 -3.2450 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 73 1 0 0 0 0
2 30 1 0 0 0 0
2 76 1 0 0 0 0
3 30 2 0 0 0 0
4 6 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 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 19 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 23 2 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 23 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 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
17 30 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 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 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 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 31 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
31 32 2 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,26-,27+,28+,29-/m0/s1
4.3 InChlKey
XWVVPZWKCNXREE-WPLIZOQJSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)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(=C)CC5)C(=O)O)C)C)(C)C)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
