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
-6.2637 1.6016 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 -1.7621 1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1671 -1.2456 0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 -0.7392 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4410 0.4702 0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0039 0.6837 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7255 -0.9735 0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7199 -0.6980 0.0951 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6284 -2.0039 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 0.3531 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 -1.7751 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 -0.6663 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 0.2390 0.7165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5924 1.7385 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 -1.9664 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 1.6754 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 -0.8755 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9749 -2.1825 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 -0.4511 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 1.5274 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8541 0.6272 0.7487 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3105 1.3229 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 1.2566 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 1.5156 0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5656 -1.5904 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1951 -0.3656 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 2.0318 -0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8048 -1.8700 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8946 -0.8562 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 0.8860 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 -1.3023 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 2.6267 1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 2.7683 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 0.2403 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4617 -1.0120 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 -2.3861 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 -2.8129 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 -1.5203 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 -2.7300 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -0.0810 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 2.5199 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 2.1463 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 -1.6237 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -2.9404 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6683 2.6761 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 1.8109 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9148 -2.7175 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -2.8809 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 0.2887 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -0.0880 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -1.3609 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3939 2.4604 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7595 0.3842 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 0.6156 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 2.1605 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3156 1.7449 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6139 0.5527 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 2.1449 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 1.1495 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 -2.6275 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -1.0286 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 -1.6245 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 -0.1428 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 -1.1454 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2444 2.7608 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4670 -2.8288 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4551 -1.8037 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9007 -1.9013 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 -0.1007 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9892 -0.7976 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 -1.8369 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 0.6671 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2725 1.2206 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 3.3800 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 2.2115 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 3.1701 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 2.3661 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 2.1122 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 3.1766 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 3.6169 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 -2.0439 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 77 1 0 0 0 0
2 31 1 0 0 0 0
2 81 1 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 20 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 31 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
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 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
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 32 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 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 30 1 0 0 0 0
27 33 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
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aS,6aR,6bS,8aS,10R,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19-,21-,22+,23-,24+,27-,28+,29+,30+/m1/s1
4.3 InChlKey
WCGUUGGRBIKTOS-SASSDSSXSA-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@@H]1C)C)C(=O)O
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
