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
6.9115 1.1437 0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 -0.8590 -0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1669 0.5421 0.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6878 0.7238 -0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9264 -0.9539 0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4933 -0.4958 0.1996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4539 -1.9886 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 -1.8328 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 -0.4016 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2217 1.6787 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 0.2521 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 2.0208 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -2.3174 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 1.5952 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8678 -1.2279 -0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2228 -1.0509 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 0.1195 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 0.9490 0.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8323 0.8901 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 2.1635 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 -2.3061 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -0.9035 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9906 1.2722 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 -1.0879 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6164 -0.5722 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 -1.5343 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 1.4271 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0925 0.0937 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 -1.7225 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 1.8679 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 2.5150 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 0.6245 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -0.4702 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -2.9660 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 -2.0328 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -2.6786 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 -1.9354 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0522 1.6707 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 2.6542 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 2.0437 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 2.9110 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 -3.1260 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5365 -2.6027 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 2.4409 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 1.7857 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -0.4207 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 -0.8372 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -2.0870 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3237 0.9228 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 1.3914 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 1.5130 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -0.0581 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 2.3647 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0829 3.0547 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 -3.2992 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -2.1475 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -0.0667 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 -0.7989 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 -1.8185 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4786 2.2350 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2023 1.0922 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 -0.9854 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8330 -2.0104 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 -1.4607 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 0.2888 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7060 -0.6969 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7960 -1.4339 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -1.5331 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5197 -2.5233 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4325 -0.1061 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0017 0.1611 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 -2.7227 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7199 -1.0691 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1097 -1.7752 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3755 0.5766 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 2.8364 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 1.9753 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 1.1560 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 3.4827 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3853 2.2583 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1339 2.6436 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 75 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 21 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
18 20 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
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
JOCIRBSYAYKMEF-YDPPSCFKSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 小箭草 |
Bulbiferous Stonecrop |
Sedum bulbiferum |
7. 相关靶点
8. 相关疾病
