3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101103 0 1 0 0 0 0 0999 V2000
-11.8437 -0.0188 -1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9686 0.5690 2.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4857 -2.0459 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3459 0.0964 0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5932 -0.7403 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5058 1.4945 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9861 -0.1890 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9605 2.0247 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0288 -0.6082 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0516 1.0039 0.8638 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5135 -2.2302 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5867 2.5068 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0965 1.4647 2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0962 -0.4198 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7795 -1.1433 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8988 -2.6255 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5647 -0.5595 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2838 -1.2115 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -0.5449 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7747 -1.1093 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1149 0.5035 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2147 -0.5879 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4653 -1.0522 0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8930 0.1441 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1887 -1.6435 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 -2.5915 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9322 -0.8481 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -0.2743 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7099 1.8512 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7416 0.6232 -2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7063 0.9562 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7752 -1.2992 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -0.6106 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4615 0.4541 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2141 1.1984 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 0.2158 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3311 2.6813 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 0.5173 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 -0.1213 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7060 1.0405 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 0.6993 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 0.2623 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 2.1676 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6447 -0.9804 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3741 0.1021 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1195 2.3795 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0925 2.9000 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5138 -0.2524 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1966 -1.6706 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0287 1.4889 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5152 -2.7217 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3743 -2.6002 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6192 -2.5438 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5283 2.3025 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7790 3.5278 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7435 2.4893 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0095 1.4375 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5060 0.5919 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4428 2.3632 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9107 0.6407 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5639 -0.8114 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7026 -0.0487 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9588 -2.8329 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8055 -3.0206 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0796 -3.2062 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5262 0.5145 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2824 -2.2753 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 0.5271 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1543 -0.2304 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9316 -1.4599 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8243 -0.2214 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3375 -1.7384 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0465 -2.6677 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -3.1581 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6641 -2.9588 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -2.8489 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6472 2.0707 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9231 1.8509 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0327 2.6891 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6328 0.7955 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0576 1.4586 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2570 -0.2910 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 0.7832 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8728 2.0187 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2255 -2.1122 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1407 -1.6882 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0970 -0.4891 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6184 -2.3440 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -1.6551 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3195 -0.6207 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 1.2521 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9292 2.8724 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8081 3.1776 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3725 3.1806 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0837 -0.5563 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3361 -1.1777 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 2.1015 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7343 -0.8028 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 2.4633 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 2.7690 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 2.4897 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 10 1 0 0 0 0
2 62 1 0 0 0 0
3 23 1 0 0 0 0
3 88 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 14 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
14 15 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 63 1 0 0 0 0
16 64 1 0 0 0 0
16 65 1 0 0 0 0
17 18 1 0 0 0 0
17 66 1 0 0 0 0
18 19 2 0 0 0 0
18 67 1 0 0 0 0
19 20 1 0 0 0 0
19 68 1 0 0 0 0
20 26 1 0 0 0 0
20 28 2 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
23 25 1 0 0 0 0
23 71 1 0 0 0 0
24 27 2 0 0 0 0
24 31 1 0 0 0 0
25 27 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 83 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
30 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
31 34 2 0 0 0 0
31 84 1 0 0 0 0
32 85 1 0 0 0 0
32 86 1 0 0 0 0
32 87 1 0 0 0 0
33 36 2 0 0 0 0
33 89 1 0 0 0 0
34 35 1 0 0 0 0
34 90 1 0 0 0 0
35 37 1 0 0 0 0
35 38 2 0 0 0 0
36 39 1 0 0 0 0
36 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
37 94 1 0 0 0 0
38 40 1 0 0 0 0
38 95 1 0 0 0 0
39 41 2 0 0 0 0
39 96 1 0 0 0 0
40 42 2 0 0 0 0
40 97 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
42 98 1 0 0 0 0
43 99 1 0 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
4.2 InChl
InChI=1S/C40H58O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-22,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
4.3 InChlKey
BIBGDGLMCHASQA-KMYANKPYSA-N
4.4 Canonical SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/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
