3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 84 0 1 0 0 0 0 0999 V2000
-0.3485 2.0990 -0.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -1.2070 -1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -2.7977 -1.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8175 1.0045 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6497 -0.0294 -0.6244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8282 -0.5257 0.6415 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6988 -0.8973 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3894 0.4434 -0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9090 0.9489 -1.4937 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5890 1.1229 -1.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1095 0.3654 -0.3891 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6953 -0.9941 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9474 0.4023 -0.5331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5728 -1.7490 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -1.5234 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 -0.2316 0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1093 -1.5734 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 1.4934 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 0.5612 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 -1.5960 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 -1.9446 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 -0.9231 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 -1.7950 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 1.8815 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 1.6000 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 -0.2511 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -0.3456 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7401 0.2132 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 2.1832 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7111 0.9706 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 2.5790 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 2.1633 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8119 -1.5261 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 -0.1215 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3146 1.1169 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 1.0839 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 1.3984 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 0.6380 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 -1.9396 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 -2.6688 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1471 -2.5365 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 -0.9665 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 0.4395 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 -2.5562 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -0.9403 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 1.3356 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 2.4431 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 1.5817 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 0.4999 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 0.4564 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -1.9642 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 -2.3494 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 -1.5030 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -2.7618 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 -2.4442 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6449 -1.8760 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 -0.7836 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 2.5841 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 2.1544 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -0.0748 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 -0.1051 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 -1.4290 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8321 0.2684 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5437 -0.0534 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 2.5312 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 2.9907 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5873 2.6838 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 2.2331 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 3.5745 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4972 1.4994 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7565 2.3148 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 3.1322 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5497 -2.4219 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -1.4773 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 -1.6766 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4914 -0.9750 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 0.7896 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8698 -0.0661 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 28 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
24 29 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 30 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5R,6S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
4.2 InChl
InChI=1S/C30H44O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-18,20-22H,8-16H2,1-7H3/t17-,18+,20-,21+,22-,26-,27+,28-,29-,30+/m0/s1
4.3 InChlKey
ATQBPBZOVWXRTA-PNZWHSTPSA-N
4.4 Canonical SMILES
CC1(CCC23CCC4(C5(CCC6C(C(=O)CCC6(C5C7C(C4(C2C1)OC3=O)O7)C)(C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)C)C)(C)C
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
