3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
4.2771 0.5161 -0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 2.6117 -0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0041 -0.7541 1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -2.6988 -0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 0.8365 0.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3819 0.4129 -0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1217 0.7256 -1.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9673 1.5037 0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5464 -0.5665 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5893 -0.7573 -0.4562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2554 1.6275 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 1.1411 0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2590 1.3928 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 1.5329 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3438 0.5574 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 -1.9379 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 0.8273 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 -0.6373 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 -0.1985 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -0.8555 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -1.0561 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 2.9760 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 -1.8926 1.2450 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4483 2.1705 0.7305 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0631 -1.8325 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -3.3102 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7855 -1.8776 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 1.9344 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 2.1185 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 3.2307 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 0.5901 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8471 -0.3060 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4283 -1.6730 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4773 -1.9067 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8292 -1.7774 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -2.6675 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 1.7011 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 -1.3571 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 2.6997 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 1.4621 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 0.2101 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 0.4281 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6311 2.1452 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 1.9232 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 -0.3325 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 1.3987 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 1.6614 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 -0.0487 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3273 -0.6953 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7074 0.2684 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 -0.2816 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 -1.4453 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 -1.2038 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 -1.7664 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 -1.3884 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 3.1896 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 3.2392 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 3.6897 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7866 -2.7765 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 3.1899 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 -1.7538 3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 -2.7561 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5606 -4.1319 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 -3.3957 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6368 -3.4864 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4647 -2.0201 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 -0.9203 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 -2.6664 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 2.1235 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 2.6874 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 1.0956 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 2.6288 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 2.6428 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 -0.8099 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 4.0949 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1818 2.5452 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 3.5821 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 0.3940 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7620 -0.0499 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8019 -2.9346 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1972 -1.2402 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 -1.7951 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2606 -2.7670 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5092 -1.0205 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7941 -1.6620 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -3.1946 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 -3.2328 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -1.6771 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 23 1 0 0 0 0
3 74 1 0 0 0 0
4 33 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 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 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 32 2 0 0 0 0
31 78 1 0 0 0 0
32 33 1 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
4.2 InChl
InChI=1S/C32H52O4/c1-21(11-10-16-27(2,3)35-9)22-14-17-30(7)23-15-18-32-24(12-13-25(33)28(32,4)5)31(23,26(34-8)36-32)20-19-29(22,30)6/h10,15-16,18,21-26,33H,11-14,17,19-20H2,1-9H3/b16-10+/t21-,22-,23+,24+,25+,26-,29-,30+,31+,32-/m1/s1
4.3 InChlKey
PCHCXXYKHCXPSQ-FJKUPRPISA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4OC)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)O[C@H]4OC)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
