3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 89 0 1 0 0 0 0 0999 V2000
3.4254 -1.2001 -2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 1.8687 -2.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 4.4643 0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 -5.2820 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -2.7432 3.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 5.4451 3.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 0.0246 -0.6943 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8630 -0.3789 -1.5730 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9999 -1.2607 0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4801 0.8079 -1.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9608 1.0771 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 1.4065 -0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6469 1.7898 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8725 -1.2207 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -2.0676 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2563 -2.4569 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 -2.1963 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 0.7625 -2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 2.5287 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -3.3041 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 -2.3926 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 3.8980 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 2.4033 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2738 -4.2557 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -3.1581 2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 -1.9730 2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 1.1806 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 5.7567 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 1.1654 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 6.3042 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -0.0082 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 -1.3895 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 0.1439 -2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -1.7097 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 -1.7458 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1487 -1.0387 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6183 -1.2256 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4824 -0.0199 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -0.8848 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 0.1888 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 1.8309 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 0.6341 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 0.6124 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 2.8450 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 1.4260 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -0.5958 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -1.5663 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -2.9764 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 -3.1616 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 -1.6437 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -2.6417 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 1.2604 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 0.3601 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 1.5034 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 -1.4923 -3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 2.4095 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1312 -2.8859 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -3.9093 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 4.5501 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 3.9001 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 3.3131 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 -3.7232 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 -4.7243 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 -2.6207 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -4.1523 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 -3.3055 3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 -0.8824 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 0.2552 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 -5.8612 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 6.4248 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7927 5.6759 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 2.1164 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 7.3075 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 6.3339 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 -2.1450 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8838 -1.5073 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 5.8219 3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3641 -0.7077 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1111 1.1178 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -1.0119 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 -2.7044 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1386 -2.4614 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1537 -0.2821 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7752 -1.5557 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0725 -1.9722 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 0.1415 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5490 -0.3306 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9842 0.9483 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 55 1 0 0 0 0
2 10 1 0 0 0 0
2 56 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 69 1 0 0 0 0
5 26 2 0 0 0 0
6 30 1 0 0 0 0
6 77 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 19 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 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 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 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 29 2 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 31 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 35 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 2 0 0 0 0
35 82 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(2E,4E)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
4.2 InChl
InChI=1S/C32H50O6/c1-23(2)9-6-10-24(3)11-7-12-26(22-38-20-19-34)28-15-17-32(30(28)36)29(13-8-18-33)27(25(4)21-35)14-16-31(32,5)37/h7,9,11-12,21,28-30,33-34,36-37H,3,6,8,10,13-20,22H2,1-2,4-5H3/b11-7+,26-12-,27-25-/t28-,29-,30+,31+,32+/m0/s1
4.3 InChlKey
VKSJCXDXTGBFCF-UESSEUTMSA-N
4.4 Canonical SMILES
CC(=CCCC(=C)/C=C/C=C(/COCCO)\[C@@H]1CC[C@]2([C@@H]1O)[C@H](/C(=C(/C)\C=O)/CC[C@@]2(C)O)CCCO)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
