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
-7.8261 0.2352 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6080 -1.2196 1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 0.5877 0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6018 0.4716 -0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8953 0.7792 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 -0.7101 0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2397 -0.9027 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2070 -0.4971 -0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4260 1.8519 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8433 0.7933 0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4403 1.5928 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 -1.9005 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -2.0733 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 2.0127 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6934 -0.9865 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 -1.5616 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 0.6611 -0.4513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8574 1.5633 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5248 0.2031 -0.2794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6153 -0.8495 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -0.4968 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 0.8642 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3767 -2.3020 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 -0.9767 1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 1.5262 0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0280 3.0109 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 1.2346 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7394 0.7631 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1176 0.4686 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5881 -0.9813 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 -2.0153 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0213 -1.1466 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 0.0219 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 1.7777 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 -0.9800 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 -0.9632 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 2.7460 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 1.9037 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 1.4835 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 2.5804 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 -2.8176 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 -1.7713 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 -3.0184 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 -2.1599 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 2.2583 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 2.9065 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 -2.4515 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 -1.9108 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 0.9108 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 1.8168 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4588 2.3456 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 0.0493 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 -1.0841 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -1.2109 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 0.1684 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 -0.2068 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 -1.5002 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 1.7805 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 0.8721 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 0.0235 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3405 -2.4151 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8994 -3.1804 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 -2.3291 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -1.8065 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3093 -0.0491 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7304 -1.0849 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 1.3063 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 0.9650 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7593 3.2573 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 3.3405 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 3.6276 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 1.4171 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5710 0.5900 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1729 0.6983 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8025 1.1610 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 -1.9989 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 -1.8469 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0544 -3.0297 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0796 -0.9892 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4035 -2.1486 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7007 -0.4399 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2049 -0.5692 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 68 1 0 0 0 0
2 30 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 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
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 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 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 2 0 0 0 0
27 72 1 0 0 0 0
28 29 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8-9,20-24,31-32H,10-19H2,1-7H3/b9-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
MAAZYVBWMZJVAO-VUTQOURGSA-N
4.4 Canonical SMILES
CC(C=CCC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](/C=C/CC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)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
