3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-3.6393 0.8284 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 1.4564 0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 -0.3142 -1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 -1.3074 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 0.5160 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -0.9289 0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1019 0.4496 -0.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2752 0.6648 0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0911 -0.8025 -0.4785 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2484 -0.4417 0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7163 -0.2762 0.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4284 0.7026 -0.4093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2378 1.4168 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 -2.0014 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -1.8661 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 1.1830 0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3327 -1.4829 0.1090 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8137 2.0678 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 2.2563 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 -0.3728 0.0565 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8798 -1.1713 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 -1.3232 -0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5148 1.3890 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 -0.5150 2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9416 -1.0926 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4236 0.3239 -1.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6963 -2.7687 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 -0.5339 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 0.6245 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3523 0.0467 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 1.0411 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2919 2.2319 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 0.5034 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1784 0.5873 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 -1.0697 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 -0.2936 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 1.0955 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 1.5725 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 2.3999 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 -1.9199 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 -3.0046 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6705 -2.1684 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 -2.5959 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 -1.7417 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 2.8208 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 2.2668 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 3.2545 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 2.2764 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 -1.0665 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 -0.4799 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -2.1916 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 -2.3370 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9833 2.3716 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 1.3980 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6961 -0.3287 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 0.1287 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 -1.5521 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -1.2972 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 -1.8033 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 0.4543 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6157 -3.2016 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 -2.6022 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 -3.5094 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -0.5688 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0084 -1.4770 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7347 2.3569 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5133 -2.0184 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 1.4729 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3953 0.3135 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9521 -0.8657 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5248 0.4276 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 1.4118 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4781 2.5266 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5593 2.9367 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 66 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 22 1 0 0 0 0
4 67 1 0 0 0 0
5 26 1 0 0 0 0
5 72 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 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 12 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 28 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 2 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,18-triol
4.2 InChl
InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h16-23,28-30H,1,5-14H2,2-4H3/t16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
4.3 InChlKey
GFMZVJNSWOANRO-MDJSFPJWSA-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[C@]5([C@@]4([C@@H](C[C@@H](C5)O)O)C)O)C)O[C@]16CCC(=C)CO6
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 开口箭 |
Chinese Tupistra |
Tupistra chinensis |
7. 相关靶点
8. 相关疾病
