3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98105 0 1 0 0 0 0 0999 V2000
5.1793 0.6379 -1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 -0.0653 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1159 -1.7496 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3900 1.1739 -0.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8699 -1.7047 -2.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9393 -0.0778 0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5299 -2.2733 -1.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5995 -3.8933 -0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8582 -2.2032 0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 0.7420 0.6891 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8863 1.0723 0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3097 -0.1986 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 2.1986 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5576 1.6174 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 1.5914 0.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4109 0.1443 0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1243 0.2401 2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 0.9788 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 -0.2407 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 2.0494 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 0.2958 1.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2686 2.4406 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 1.8553 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 1.2818 -0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1573 2.3833 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 1.5970 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 1.3408 0.1310 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1546 2.6986 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 -0.9736 1.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1656 -0.9423 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 3.4768 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 1.3001 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2828 -0.5747 0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4140 0.1333 -0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7271 -1.6921 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9633 -0.9621 -1.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7914 -1.8334 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 -0.4391 -0.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8277 -3.3090 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2302 -1.3539 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1977 -1.9522 -0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6344 -2.4670 -0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3116 -0.4183 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4815 -1.9255 0.5524 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5800 -1.1427 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -0.2965 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 3.1057 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 1.0475 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 -0.5761 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -0.0713 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 1.4903 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5926 -1.3293 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 0.1568 2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 0.8195 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 1.7091 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 3.4267 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 2.9224 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 1.3700 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 2.0999 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 2.9884 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 2.6755 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.1716 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6634 1.8080 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 3.6820 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 2.5523 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 2.7813 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 -1.7006 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 -0.8240 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 -1.9474 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -0.9469 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 4.0252 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 4.0630 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3766 3.4426 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 0.3145 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 1.8613 -3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 1.1570 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6738 0.0600 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 -2.5775 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 -1.0359 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 -2.0337 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 -0.5909 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5270 0.0845 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7277 1.3323 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8350 -3.7701 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2405 -3.4284 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4422 -3.8938 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7593 -2.0011 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7864 -1.3484 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2710 -0.3502 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 -2.1856 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 -2.4670 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0875 -2.2143 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8587 -0.0522 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7292 0.1115 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1903 -2.4209 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 -1.7964 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2201 -4.1487 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3584 -1.8577 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 34 1 0 0 0 0
2 27 1 0 0 0 0
2 38 1 0 0 0 0
3 33 1 0 0 0 0
3 37 1 0 0 0 0
4 34 1 0 0 0 0
4 83 1 0 0 0 0
5 36 1 0 0 0 0
5 90 1 0 0 0 0
6 38 1 0 0 0 0
6 43 1 0 0 0 0
7 41 1 0 0 0 0
7 96 1 0 0 0 0
8 42 1 0 0 0 0
8 97 1 0 0 0 0
9 44 1 0 0 0 0
9 98 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 25 2 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 33 1 0 0 0 0
29 35 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
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 77 1 0 0 0 0
34 36 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 37 1 0 0 0 0
36 81 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 41 1 0 0 0 0
38 82 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
41 42 1 0 0 0 0
41 91 1 0 0 0 0
42 44 1 0 0 0 0
42 92 1 0 0 0 0
43 44 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R)-2-[[(1R,5R,7S,10R,12R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-7-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H54O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18+,19-,20-,22-,23-,24-,25+,26+,27-,28+,31+,32-,33+,34-,35-/m0/s1
4.3 InChlKey
SUWXCVINJBVOAI-NMOPOQBHSA-N
4.4 Canonical SMILES
CC1C2C(CC3(C2(CCC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)OC8(C1OC(C8O)(C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O
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
