3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
6.7897 0.2318 0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 -0.2528 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 1.8817 1.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 0.0103 -1.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2444 -1.1862 -0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0843 0.2347 -0.6543 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2964 -1.0370 -0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8282 -1.1906 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 -1.2759 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 1.3520 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -1.6239 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3624 0.2242 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2678 1.0484 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 1.2830 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 -0.2448 -2.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -0.7006 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -2.1094 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 1.5620 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -1.7483 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 -2.1551 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 0.5148 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9463 -1.6709 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 0.7520 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9018 2.0612 -0.2658 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9113 -0.2939 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -1.4751 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 2.0333 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3808 1.1141 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9559 0.6435 0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2723 3.3153 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 0.6089 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8714 1.0117 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0541 -0.7944 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5136 -0.7421 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9754 -1.3822 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 -2.1237 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 0.8629 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 -0.3304 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -2.0487 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 1.7039 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 2.1355 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -2.7175 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 -1.2780 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 0.4804 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 0.4499 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 1.9165 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 1.1100 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 2.2646 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -1.1909 -2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 -0.2619 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2925 0.5473 -3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 -2.5101 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -2.9786 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 -1.7220 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 2.0337 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7076 2.3289 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5502 -1.9856 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 -1.0476 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 -2.6746 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3948 -2.2780 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8653 -3.1511 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0499 -1.7816 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 -2.6172 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 2.1669 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -2.2618 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 2.3100 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9499 2.7782 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8333 0.3163 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0333 3.1576 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 4.1706 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3599 3.6243 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9904 1.3031 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5426 0.9658 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1950 0.0010 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 1.2646 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3397 1.7173 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5222 -1.4700 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9625 -1.7410 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5874 -0.3591 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1112 -0.0932 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9410 -1.5872 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5166 -2.3331 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4133 -0.7028 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 28 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 23 1 0 0 0 0
22 26 2 0 0 0 0
22 63 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
31 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 34 1 0 0 0 0
33 35 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,7S,9R,14R,15R,18S,20S)-1,9,15,19,19-pentamethyl-7-(2-methylpropyl)-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),3,5(10)-trien-18-yl] acetate
4.2 InChl
InChI=1S/C32H48O3/c1-19(2)17-22-18-20(3)29-23-9-12-27-31(7,24(23)10-11-25(29)35-22)15-13-26-30(5,6)28(34-21(4)33)14-16-32(26,27)8/h10-11,19-20,22,26-28H,9,12-18H2,1-8H3/t20-,22+,26-,27+,28+,31+,32+/m1/s1
4.3 InChlKey
FLEMZADVZYRKSJ-PWTQTORASA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H](OC2=C1C3=C(C=C2)[C@@]4(CC[C@H]5[C@@]([C@H]4CC3)(CC[C@@H](C5(C)C)OC(=O)C)C)C)CC(C)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
