3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-2.9765 -2.2592 -1.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6620 0.6068 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 2.6443 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 1.8628 1.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 1.0771 -0.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7147 0.0586 0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2772 0.2784 0.8251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4617 0.3591 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9804 0.4260 -0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8428 1.4905 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 -0.2342 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 -0.5524 0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9682 0.5011 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 -0.5747 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -0.1844 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 1.3905 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 0.4765 -0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8355 -0.9286 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 0.9101 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 2.3955 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 -0.4162 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 -2.0360 0.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0705 -0.6651 0.3702 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6018 1.5437 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -0.7902 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 -1.1211 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 -0.0639 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 -2.2519 0.5412 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4772 -0.9942 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0103 -0.0446 -2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 -1.9850 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 1.7265 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 -3.0714 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 -3.4533 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7105 3.8789 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6777 -0.9082 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 1.4202 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 2.4630 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 1.6469 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -0.4452 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 -0.4863 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 0.8373 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 0.6518 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -1.0746 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 1.6742 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 2.3183 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 -1.8566 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5161 -0.8573 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 1.7091 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 0.0831 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 2.2781 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 3.1990 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 2.7815 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 -0.7825 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9079 -1.3460 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 1.5693 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 1.5913 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4334 2.4631 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 -0.4405 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 -1.2165 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -1.6242 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 -0.6203 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5419 -2.1920 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 -0.6166 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 0.7393 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 -2.4613 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 -0.4421 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5109 -1.2707 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9121 -0.6536 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 0.9897 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4598 -0.0753 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -1.9799 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9365 -2.4066 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 -2.6852 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1822 -3.0160 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 -4.0942 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 -2.9415 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3838 -3.2856 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2641 -3.6306 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 -4.3710 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0476 -3.2127 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3165 0.4754 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 4.5202 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3167 3.6987 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 4.3808 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 81 1 0 0 0 0
2 23 1 0 0 0 0
2 82 1 0 0 0 0
3 32 1 0 0 0 0
3 35 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 20 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 23 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 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 27 1 0 0 0 0
17 32 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
18 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
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
22 33 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 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 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 34 1 0 0 0 0
28 66 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
31 74 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
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C31H50O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-24,32,34H,10-18H2,1-8H3/t19-,21-,22-,23+,24-,27+,28-,29-,30-,31+/m1/s1
4.3 InChlKey
KVKFKYPXEAKDHI-MPASESEQSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
4.5 lsomeric SMILES
-
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
