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
-3.4320 0.6005 1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 1.9541 -0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 1.1342 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 -0.5385 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2639 0.3318 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0114 1.1130 0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2028 2.3843 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 1.8736 0.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5816 2.1479 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 0.1991 -0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7429 1.0037 0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8871 2.9595 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 2.8581 -0.4174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9689 -0.0062 -0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3782 2.8592 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 -0.3067 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 -0.5120 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9245 1.4013 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7505 1.7683 -1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8106 1.2674 -0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9677 -1.1064 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 2.6185 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 1.7395 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 2.5669 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 -1.4712 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 -1.7914 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1070 2.6910 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8241 1.7920 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 -1.8277 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9364 3.8218 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -3.0193 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6482 -3.8380 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 -3.0509 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 -5.0156 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 -4.9528 0.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4516 -3.7512 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -3.6653 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 -6.2327 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3499 2.2636 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 3.0834 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 0.9498 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 3.9530 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 2.8778 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 -0.7770 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 3.8374 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 1.9438 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9038 3.7014 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6418 -1.1254 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 -0.3065 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -0.5828 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 1.1571 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 0.7739 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0972 1.3437 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 3.5748 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 -2.4843 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 -1.3453 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 -1.6694 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 -1.9181 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6954 3.4387 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3202 2.8222 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4617 1.6993 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5379 2.7748 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 1.0687 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8245 1.5452 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 -0.4393 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 -1.4420 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7270 3.7946 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3373 4.7210 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 3.9250 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -3.2214 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 0.3000 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -3.3710 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 -5.1695 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -5.9136 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 -4.9106 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 -3.4337 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -2.8165 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 -4.5643 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 -3.5068 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -6.3418 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 -6.2332 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 -7.1160 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 65 1 0 0 0 0
6 20 1 0 0 0 0
6 71 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 26 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
19 28 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 29 2 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
24 30 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 31 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 2 0 0 0 0
31 70 1 0 0 0 0
32 34 1 0 0 0 0
32 37 1 0 0 0 0
33 36 2 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
4.2 InChl
InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1
4.3 InChlKey
ZLBGSRMUSVULIE-GSMJGMFJSA-N
4.4 Canonical SMILES
CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C
4.5 lsomeric SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\C)O[C@@H]1C
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
