3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-5.3224 1.9567 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 2.4908 1.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 0.2418 0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 2.0312 -0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8515 -0.8723 -0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 -2.7351 0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3131 0.8384 -2.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 3.6636 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.2568 2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 3.8542 0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 -3.8055 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 -5.3616 -0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 0.9263 -0.2032 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1562 2.3695 0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4501 0.9812 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 3.2927 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -0.0944 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 2.7639 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4301 -0.8714 -0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8232 -1.3483 0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9545 0.5388 -0.9149 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3081 -1.1318 0.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4364 0.6619 -0.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9517 2.9619 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -1.5000 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -1.4914 2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 3.5669 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4978 2.0471 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 2.3436 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 3.2570 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -2.0065 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 1.7374 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -2.2666 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 -3.3082 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -3.5682 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -4.0890 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 3.1919 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -4.4780 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9674 -5.5314 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3610 0.6076 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 1.3313 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 0.0440 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 4.3354 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 3.2809 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 0.1146 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.0370 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 -1.5765 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 -0.8063 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4549 1.2813 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -1.7456 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 0.0466 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 3.4282 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -0.8706 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -2.5439 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 4.2828 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 1.5881 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 -1.3951 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 1.0414 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1915 -1.8872 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0864 -0.2408 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 -2.9601 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 0.1890 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 -4.1731 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1693 -0.3209 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 3.9349 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 2.7277 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 2.4377 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 -5.3854 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 -3.8200 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -4.7606 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 -6.5973 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -5.1832 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -4.9931 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 52 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 20 1 0 0 0 0
6 61 1 0 0 0 0
7 21 1 0 0 0 0
7 62 1 0 0 0 0
8 18 2 0 0 0 0
9 26 1 0 0 0 0
9 64 1 0 0 0 0
10 30 1 0 0 0 0
10 37 1 0 0 0 0
11 34 1 0 0 0 0
11 38 1 0 0 0 0
12 36 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 31 2 0 0 0 0
25 33 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
4.2 InChl
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1
4.3 InChlKey
LWYAMIUSVGPFKS-CGLYQLBNSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC
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 |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 京大戟 |
Peking Euphorbia Root |
Radix Euphorbiae Pekinensis |
| 络石藤 |
stem of Chinese starjasmine |
Caulis Trachelospermi |
| 日本络石 |
Japanese Star Jasmine |
Trachelospermum asiaticum |
| 五爪龙 |
Cairo Morningglory |
Ipomoea cairica [Syn. Ipomoea palmata ] |
7. 相关靶点
8. 相关疾病
