3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-7.6802 0.6631 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 0.4765 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6095 0.5488 0.1449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7289 0.7370 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 -0.9165 -0.1249 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0586 -0.8617 -0.9032 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4497 -0.7254 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3680 1.6702 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 0.3210 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3928 1.7721 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3751 -1.9782 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 1.6392 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 -2.0119 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 0.0201 -0.9914 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8832 -2.0591 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6988 -0.6302 0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3038 -1.5186 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 -0.8052 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6622 1.9296 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 0.3509 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4654 0.6454 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 0.7300 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6120 -1.8515 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6815 0.2896 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 2.2468 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 0.9517 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3912 0.6811 0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6739 1.4571 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5479 -0.7963 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 -1.6021 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7936 -1.3733 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -0.0380 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 1.7283 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -1.2392 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7974 -0.7399 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 2.5973 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 1.7874 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 1.6555 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 2.6955 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -2.9652 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 -1.7817 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 1.8722 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 2.4844 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2390 -2.8780 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -2.1600 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 0.2940 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -2.9185 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -2.4181 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 -0.5177 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 -1.8493 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 -1.9211 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -0.6237 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 -1.7598 -2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0478 -0.0347 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2782 2.7357 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 2.1812 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 -0.5668 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 0.4789 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 1.1818 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 0.4411 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9097 -2.0403 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5268 -1.7068 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1220 -2.7493 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 -0.7966 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 0.5122 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 2.7862 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 2.5800 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 2.6027 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9471 2.0318 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7893 0.5955 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6087 1.1086 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4992 1.1811 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5083 2.5347 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9927 1.2746 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3363 -1.6088 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5908 -2.6460 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5700 -1.1933 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 -0.8077 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8963 -2.4256 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 19 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
4.2 InChl
InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-24,26H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,26-,27+,28-,29+,30-/m0/s1
4.3 InChlKey
RCXORQWZHHYMBR-WMHPZHBYSA-N
4.4 Canonical SMILES
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1=O)C)C(C)CCC(C)C(=C)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CCC1=O)C)[C@H](C)CC[C@H](C)C(=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
7. 相关靶点
8. 相关疾病
