3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 82 0 1 0 0 0 0 0999 V2000
-1.5515 2.4974 -1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 -0.8154 -2.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 1.1689 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9731 1.4007 -2.7727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -4.4619 -0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 -3.7937 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 1.7287 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7365 0.0069 -3.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 -1.8586 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6516 1.1631 0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4932 0.1602 0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6862 0.6051 -0.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1367 2.0559 -0.6877 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0995 2.5905 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 3.0520 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 0.8065 1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 2.1065 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9421 -1.2892 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 0.4522 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5962 0.8321 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6531 1.7647 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 -2.2038 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -1.9782 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6689 -0.6058 1.1358 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4883 -0.6231 0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5187 0.6600 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 -0.7784 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2885 -3.5551 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 1.0712 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0806 0.7592 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 -0.2577 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 0.2488 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1081 0.3549 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 0.0397 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -2.0215 2.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4416 -0.8581 3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5220 0.6686 -2.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 -1.0931 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 1.1601 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 0.2137 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 -0.0405 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 2.6784 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 3.3190 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8979 3.2448 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 4.0316 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9079 -0.1940 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 1.8802 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 3.1057 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 -1.6216 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 1.8359 3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 0.1821 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 0.4591 4.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 2.7585 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3560 1.3746 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2048 1.8719 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 2.6214 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 -1.9186 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 -2.7972 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3165 -1.4601 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 -1.6666 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3752 0.6810 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9226 1.5539 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 0.0858 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9672 0.1167 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4168 1.7894 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 -0.5234 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 1.1525 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 -2.2100 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 -2.9115 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -1.9249 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1400 -1.1591 4.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9398 0.1095 3.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1733 -1.5911 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 0.3491 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6690 1.7477 -3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -1.7680 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 -0.7094 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 -5.3808 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9801 0.2498 -4.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 -2.5505 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 56 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 19 2 0 0 0 0
5 28 1 0 0 0 0
5 78 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 37 1 0 0 0 0
8 79 1 0 0 0 0
9 38 1 0 0 0 0
9 80 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 2 0 0 0 0
18 49 1 0 0 0 0
20 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 23 1 0 0 0 0
22 28 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 35 1 0 0 0 0
27 36 1 0 0 0 0
27 63 1 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 33 2 0 0 0 0
31 66 1 0 0 0 0
32 34 2 0 0 0 0
32 67 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aS,6R,9S,9aR)-9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[(1R,6S)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
4.2 InChl
InChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-20(13-31)27(34)38-15-29(36)8-7-23(17(3)4)24-11-21(26(32)33)14-37-28(35)25(24)29/h9-11,16-17,19,22-25,30-31,36H,5-8,12-15H2,1-4H3,(H,32,33)/b20-10+/t19-,22+,23-,24-,25+,29-/m1/s1
4.3 InChlKey
RCOCBDNPQGVEDL-LUEYUONGSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1CCC(=C[C@@H]1/C=C(\CO)/C(=O)OC[C@@]2(CC[C@@H]([C@@H]3[C@H]2C(=O)OCC(=C3)C(=O)O)C(C)C)O)CO
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
7. 相关靶点
8. 相关疾病
