3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-3.6347 1.2430 0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4882 0.8040 1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 0.4679 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 -1.8699 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 2.4861 -1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 0.1443 -1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9069 -0.7825 0.2557 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1549 0.5655 0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2464 0.5344 0.7451 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2712 -0.4034 -0.3951 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0922 -0.5571 0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5794 -0.6300 0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4424 1.1004 -0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1814 1.5747 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 -1.8283 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -1.9251 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 0.8109 0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5697 -1.0291 0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9196 1.9098 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 1.8670 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 0.1828 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0608 -1.2593 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 -1.6461 -0.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4960 1.2168 -1.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5821 -1.1302 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7083 -1.1966 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 0.1969 -1.7994 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0480 -2.1800 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 0.0129 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9445 -0.4201 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2090 1.3212 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3994 0.5746 -0.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2080 -0.1554 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 0.7825 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 0.2816 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 -0.5200 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -0.2394 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 1.6586 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 1.5603 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 2.6001 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 -1.5690 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5813 -2.8128 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 -2.4000 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 -2.6087 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 -1.4245 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 2.6287 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 2.2936 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 2.8648 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3544 1.6682 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5235 -2.2524 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -1.3543 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -0.5802 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -2.6280 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 1.3386 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2481 -2.1710 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5821 -1.0960 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -0.5383 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 -1.2144 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 -1.9128 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4064 0.5074 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 -2.9726 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 -2.6177 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 -1.8617 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7766 0.9676 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -0.6911 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 1.6811 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8342 -1.4259 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7139 -0.4959 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 -1.0229 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 1.6579 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9639 2.2174 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0631 1.3217 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4806 3.1718 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0187 1.0506 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5932 -0.8900 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0595 -0.6808 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6011 0.5523 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 66 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 23 1 0 0 0 0
4 69 1 0 0 0 0
5 24 1 0 0 0 0
5 73 1 0 0 0 0
6 27 1 0 0 0 0
6 74 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 29 1 0 0 0 0
22 50 1 0 0 0 0
22 51 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
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol
4.2 InChl
InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
4.3 InChlKey
FLDVFDQHJBXYFP-PBVSVCIJSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6O)O)O)C)O)C)C)OC1
4.5 lsomeric SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1
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
