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
-5.9694 -2.6861 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2827 0.0210 -1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 -0.0312 -0.8251 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4543 0.5466 -0.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2999 2.0344 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4715 0.1845 0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8501 -0.6054 -0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8403 -0.5156 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 0.3875 -0.9420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9244 2.1789 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 1.6583 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 0.2734 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -1.5702 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2098 2.4297 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 0.2532 0.5837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7002 -0.4015 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 1.3926 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7139 -2.0266 0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2033 -2.2874 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 0.6130 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1966 -0.3737 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 -1.2446 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 3.0797 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 0.8214 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8640 -1.0078 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7635 1.5321 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 -1.9552 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 -1.7327 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 0.1263 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 -0.4248 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 0.7585 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 -1.4282 2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 -0.0405 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -0.3417 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 1.0259 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 3.2291 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 1.6306 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 1.7648 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 2.2956 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 1.1778 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 -0.3928 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -2.0227 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 -1.7878 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 3.3397 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 2.7539 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 1.1230 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4430 -1.3511 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -0.6754 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 -2.5020 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 -2.0225 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0594 -3.3679 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 0.9091 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 -0.0691 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 1.4940 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -0.4696 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 -1.9637 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 2.9366 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 3.0870 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 4.0942 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 1.5500 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 0.0460 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7692 -1.5520 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 2.2814 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 -2.8256 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 -2.3383 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 -1.3518 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -2.5087 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -2.2530 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0909 -0.0801 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9985 -0.2519 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 1.2122 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9835 -1.0428 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 -0.7690 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 0.5982 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7925 1.1208 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1501 0.4007 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 1.6181 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5956 -1.0662 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -2.3741 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1535 -1.6767 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5496 -2.4283 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7307 -0.4090 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 81 1 0 0 0 0
2 25 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 26 2 0 0 0 0
18 19 1 0 0 0 0
18 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
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 27 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
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 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
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,11R,15S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
4.2 InChl
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22?,23?,24?,25-,28-,29?,30-/m0/s1
4.3 InChlKey
FMUNNDDBCLRMSL-ISBOJECGSA-N
4.4 Canonical SMILES
C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC[C@@H]5C4(CCC(C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C
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
