3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
-1.8805 -2.8109 1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 1.7653 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 0.1195 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 2.5467 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 1.0171 2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -3.0018 -2.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 -1.1408 -3.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 -5.3283 1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 2.3508 2.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 0.3931 -2.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 3.5091 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 -1.7414 0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1802 -0.6729 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2257 -0.5791 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2358 -1.5539 1.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6205 -3.1989 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5464 0.7693 0.7678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6037 0.4308 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2987 -0.7523 -0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3914 1.2557 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1396 -1.3677 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 0.1518 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -3.2327 -0.9169 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8634 -2.1741 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -0.9626 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -0.4116 -1.8178 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2963 0.5039 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 -3.9391 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1678 0.9834 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7165 -0.8516 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 1.4042 -2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 2.4781 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0390 0.6217 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 3.5788 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 3.4723 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 1.5146 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 4.8533 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 -1.5096 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 -1.1868 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -3.7748 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 0.7655 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -0.4472 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 1.3196 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 -1.7958 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 -2.2166 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2550 -4.2271 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 -2.4603 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 -2.1586 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -0.1219 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 -1.8102 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 -1.1380 2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4116 0.1448 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2486 -3.7433 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9682 -3.7025 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -3.2858 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 0.3854 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 1.7322 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 1.5989 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 -1.6438 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -1.2990 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -0.3285 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 0.8658 -3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 1.7810 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 2.2520 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7946 1.4669 2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 -3.0935 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 -1.7761 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -5.7824 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 2.9478 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 4.1175 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 4.0993 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8188 0.9747 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 2.4070 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 1.8192 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1946 4.7828 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 5.6824 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 5.0494 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 55 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 22 1 0 0 0 0
5 65 1 0 0 0 0
6 23 1 0 0 0 0
6 66 1 0 0 0 0
7 26 1 0 0 0 0
7 67 1 0 0 0 0
8 28 1 0 0 0 0
8 68 1 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 39 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 27 2 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-4,5-diacetyloxy-2,8,10-trihydroxy-9-(hydroxymethyl)-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-6-yl] acetate
4.2 InChl
InChI=1S/C26H40O11/c1-11-17(32)9-26(24(5,6)34)19(11)21(36-13(3)29)23(37-14(4)30)25(7)18(35-12(2)28)8-16(31)15(10-27)20(25)22(26)33/h15-18,20-23,27,31-34H,8-10H2,1-7H3/t15-,16+,17?,18+,20+,21-,22+,23+,25-,26+/m1/s1
4.3 InChlKey
KOAMJDFBOMDZCQ-MCQGWXSPSA-N
4.4 Canonical SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(CC1O)C(C)(C)O)O)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 云南红豆杉 |
Yunnan Yew |
Taxus yunnanensis |
7. 相关靶点
8. 相关疾病
