3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
2.9228 -0.7917 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 0.6450 -0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9161 -1.6262 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 -3.2877 -0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 1.5646 -0.0397 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1620 0.2689 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7465 1.2699 -0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6917 0.1344 0.8827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7822 -0.2408 -0.7047 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5179 0.3964 -0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4987 -0.8487 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 1.7562 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 1.4380 0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0717 1.7006 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 0.3341 -0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8067 0.2938 0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1145 2.7990 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 -1.2335 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 -0.8485 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8067 0.1604 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 2.8180 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6456 -0.1438 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 -1.5325 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 1.6271 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 -1.2414 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 -0.1746 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6165 -1.2592 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5144 -1.4126 -0.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3372 -0.9672 -0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9988 0.4330 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0007 -2.0310 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 0.2458 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 1.8241 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 0.8976 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 -0.4557 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 -0.4222 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 -1.1559 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 -1.7340 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 0.9935 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3115 2.7186 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 1.2514 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 2.5748 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5741 1.8011 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 3.6986 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 2.9820 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 2.6910 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -1.2721 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -2.0496 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -0.6445 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 1.0697 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 3.0830 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 2.8572 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 3.5951 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0028 -0.5029 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 0.7026 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.3743 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 2.4935 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6355 1.5616 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 1.8507 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0258 -2.1728 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 -0.4853 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8507 0.6771 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7144 -0.3435 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 -1.3745 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -2.2085 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 -2.2899 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4180 -1.0199 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4130 1.2031 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4472 0.5990 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5272 -1.8285 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -2.0771 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0415 -2.4200 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2097 -3.9487 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 28 1 0 0 0 0
3 72 1 0 0 0 0
4 31 1 0 0 0 0
4 73 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
4.2 InChl
InChI=1S/C27H42O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h4,16-17,19-24,28-29H,5-15H2,1-3H3/t16-,17-,19-,20+,21-,22+,23-,24-,25-,26-,27+/m0/s1
4.3 InChlKey
NZQMLFKQRZBSPM-PEDIURJXSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@H](CO6)CO
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
